 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-24485.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     24487.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
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 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 6-Apr-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM freq
 ----------------------------------------------------------------------
 1/10=4,30=1,38=1/1,3;
 2/12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Wed Apr  6 13:58:48 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_RR_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after
  complete opt Direct freq calc on essentially optimized structure
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     3.60662   1.86506   0.65758 
 C                     2.18946   1.5894    1.20148 
 C                     3.79588   0.88131  -0.5195 
 H                     4.34736   1.7029    1.43233 
 H                     3.70474   2.88966   0.31753 
 C                     2.61234  -0.07053  -0.35071 
 H                     4.74854   0.36505  -0.47421 
 H                     3.73406   1.40199  -1.4712 
 N                     1.51876   0.77988   0.15507 
 H                     1.61326   2.48555   1.39194 
 H                     2.21654   0.99365   2.10532 
 H                     1.28377   1.42003  -0.59437 
 C                     2.10312  -0.88705  -1.51042 
 H                     2.8359   -0.79176   0.43453 
 O                     0.92367  -1.13267  -1.62073 
 O                     2.96404  -1.37833  -2.37445 
 H                     3.86965  -1.11358  -2.20099 
 C                    -1.66884   2.21804   0.03489 
 C                    -3.11117   2.55037  -0.30414 
 C                    -3.79524   1.19199  -0.20934 
 H                    -3.18377   2.94351  -1.31482 
 H                    -3.53664   3.2773    0.37851 
 C                    -2.7413    0.2439   -0.81775 
 H                    -4.73347   1.14529  -0.74895 
 H                    -3.98472   0.93703   0.82992 
 C                    -2.73566  -1.12296  -0.19383 
 N                    -1.42055   0.88576  -0.60083 
 H                    -1.5384    2.12508   1.10822 
 H                    -0.95113   2.93678  -0.33933 
 H                    -2.91632   0.12224  -1.8833 
 H                    -1.00746   1.03281  -1.50982 
 O                    -1.76538  -1.54694   0.41181 
 O                    -3.79239  -1.87901  -0.29024 
 H                    -4.50762  -1.48842  -0.7989 
 Cu                   -0.14341  -0.36311   0.45734 
 Cl                    0.78273  -1.57506   2.13261 
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed Apr  6 13:58:48 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  6 13:58:49 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.606622    1.865056    0.657579
      2          6           0        2.189461    1.589402    1.201479
      3          6           0        3.795880    0.881313   -0.519499
      4          1           0        4.347357    1.702898    1.432326
      5          1           0        3.704741    2.889656    0.317531
      6          6           0        2.612337   -0.070531   -0.350714
      7          1           0        4.748538    0.365045   -0.474211
      8          1           0        3.734058    1.401992   -1.471204
      9          7           0        1.518757    0.779884    0.155072
     10          1           0        1.613255    2.485545    1.391937
     11          1           0        2.216540    0.993650    2.105319
     12          1           0        1.283768    1.420025   -0.594366
     13          6           0        2.103125   -0.887046   -1.510419
     14          1           0        2.835902   -0.791758    0.434531
     15          8           0        0.923671   -1.132667   -1.620732
     16          8           0        2.964036   -1.378326   -2.374451
     17          1           0        3.869648   -1.113583   -2.200989
     18          6           0       -1.668836    2.218037    0.034889
     19          6           0       -3.111170    2.550373   -0.304139
     20          6           0       -3.795236    1.191994   -0.209338
     21          1           0       -3.183766    2.943514   -1.314816
     22          1           0       -3.536642    3.277297    0.378513
     23          6           0       -2.741299    0.243901   -0.817749
     24          1           0       -4.733469    1.145294   -0.748949
     25          1           0       -3.984720    0.937028    0.829916
     26          6           0       -2.735658   -1.122964   -0.193832
     27          7           0       -1.420548    0.885764   -0.600826
     28          1           0       -1.538398    2.125081    1.108218
     29          1           0       -0.951129    2.936783   -0.339329
     30          1           0       -2.916315    0.122237   -1.883303
     31          1           0       -1.007460    1.032807   -1.509821
     32          8           0       -1.765383   -1.546944    0.411810
     33          8           0       -3.792390   -1.879008   -0.290242
     34          1           0       -4.507623   -1.488421   -0.798897
     35         29           0       -0.143414   -0.363114    0.457339
     36         17           0        0.782731   -1.575057    2.132613
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542776   0.000000
     3  C    1.545665   2.458401   0.000000
     4  H    1.084074   2.173174   2.188321   0.000000
     5  H    1.084004   2.183597   2.177698   1.750462   0.000000
     6  C    2.398282   2.311602   1.528159   3.055254   3.225307
     7  H    2.198853   3.294824   1.084500   2.363404   2.844298
     8  H    2.182289   3.092594   1.086587   2.982812   2.326709
     9  N    2.406095   1.483284   2.377104   3.237949   3.042377
    10  H    2.213097   1.082294   3.315268   2.844201   2.385784
    11  H    2.188065   1.082858   3.065388   2.344426   3.000961
    12  H    2.676017   2.018422   2.570316   3.684165   2.975312
    13  C    3.812451   3.673505   2.640916   4.517094   4.491108
    14  H    2.775323   2.583799   2.151952   3.082758   3.784360
    15  O    4.623340   4.120286   3.676740   5.392886   5.260256
    16  O    4.486162   4.711120   3.039536   5.089113   5.100106
    17  H    4.136772   4.658964   2.610069   4.621877   4.732448
    18  C    5.323795   4.079531   5.653079   6.197804   5.422757
    19  C    6.820798   5.593482   7.109113   7.704749   6.852607
    20  C    7.482784   6.161569   7.603799   8.322133   7.707743
    21  H    7.152816   6.085797   7.321247   8.111950   7.079476
    22  H    7.286873   6.026153   7.766147   8.108434   7.252007
    23  C    6.715716   5.495457   6.574949   7.578955   7.059767
    24  H    8.488433   7.206134   8.536517   9.355762   8.682371
    25  H    7.649798   6.219659   7.896946   8.388859   7.950038
    26  C    7.062413   5.793153   6.839896   7.797371   7.605350
    27  N    5.273996   4.095800   5.217064   6.170101   5.579207
    28  H    5.171259   3.767304   5.714100   5.909771   5.357263
    29  H    4.787016   3.748710   5.176052   5.721467   4.702213
    30  H    7.214028   6.143078   6.891279   8.139583   7.506042
    31  H    5.165270   4.228623   4.906706   6.146488   5.384417
    32  O    6.368719   5.108917   6.139333   6.997751   7.043761
    33  O    8.346362   7.073729   8.077981   9.058299   8.905982
    34  H    8.899893   7.637109   8.639552   9.673342   9.373201
    35  Cu   4.366647   3.131832   4.245097   5.038455   5.040670
    36  Cl   4.688759   3.586042   4.706009   4.893051   5.636162
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.183651   0.000000
     8  H    2.163811   1.760234   0.000000
     9  N    1.474769   3.316561   2.817685   0.000000
    10  H    3.250926   4.220074   3.724174   2.109039   0.000000
    11  H    2.705778   3.668805   3.906548   2.082321   1.760289
    12  H    2.011522   3.623817   2.602516   1.013241   2.278002
    13  C    1.506954   3.104782   2.810903   2.427757   4.476384
    14  H    1.089385   2.412920   3.041554   2.069548   3.626597
    15  O    2.364883   4.264652   3.787497   2.676837   4.758483
    16  O    2.435063   3.136033   3.023071   3.625629   5.562354
    17  H    2.468260   2.437324   2.622802   3.829220   5.563645
    18  C    4.869772   6.698914   5.667937   3.499068   3.561637
    19  C    6.295224   8.159632   7.038321   4.978125   5.020067
    20  C    6.532300   8.587786   7.637190   5.342392   5.786979
    21  H    6.603694   8.383112   7.089220   5.381040   5.526994
    22  H    7.039152   8.823410   7.733130   5.643054   5.308045
    23  C    5.383160   7.498690   6.610479   4.402469   5.373064
    24  H    7.456386   9.518021   8.502150   6.327804   6.830854
    25  H    6.777184   8.848599   8.067892   5.546924   5.835332
    26  C    5.452823   7.635835   7.061466   4.673608   5.869331
    27  N    4.152255   6.192318   5.253000   3.036792   3.966657
    28  H    4.917092   6.717691   5.913972   3.473361   3.184862
    29  H    4.662870   6.254457   5.058429   3.316170   3.126814
    30  H    5.740382   7.797081   6.784914   4.925174   6.068725
    31  H    3.957754   5.886417   4.756026   3.036052   4.171186
    32  O    4.682486   6.846306   6.518114   4.033066   5.351337
    33  O    6.655432   8.832727   8.295002   5.956198   7.148430
    34  H    7.273590   9.445490   8.759668   6.509418   7.619535
    35  Cu   2.886645   5.032812   4.676502   2.039760   3.474797
    36  Cl   3.431905   5.127100   5.528169   3.161985   4.210328
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.887933   0.000000
    13  C    4.077186   2.614015   0.000000
    14  H    2.522464   2.891320   2.080594   0.000000
    15  O    4.480646   2.774767   1.209798   2.827888   0.000000
    16  O    5.123803   3.717899   1.314943   2.872431   2.188956
    17  H    5.071241   3.960705   1.910186   2.849240   3.002639
    18  C    4.569677   3.122604   5.124179   5.432425   4.548559
    19  C    6.050898   4.547241   6.360804   6.861715   5.619443
    20  C    6.445031   5.098679   6.387948   6.951391   5.446482
    21  H    6.683008   4.774822   6.531666   7.297183   5.794814
    22  H    6.426197   5.256644   7.260633   7.561062   6.583248
    23  C    5.804017   4.199325   5.022676   5.809128   3.996464
    24  H    7.514816   6.025489   7.172814   7.902416   6.160547
    25  H    6.331310   5.478944   6.772464   7.047405   5.863584
    26  C    5.855802   4.773155   5.020247   5.616655   3.927700
    27  N    4.534674   2.756592   4.048022   4.690779   3.257243
    28  H    4.046468   3.370537   5.402857   5.300595   4.911402
    29  H    4.448168   2.712999   5.032056   5.370520   4.660182
    30  H    6.558557   4.581082   5.133466   6.268632   4.048360
    31  H    4.844063   2.497543   3.655349   4.677710   2.903592
    32  O    5.017798   4.371798   4.369872   4.662901   3.396154
    33  O    7.078002   6.061641   6.101632   6.755861   4.956658
    34  H    7.733661   6.483911   6.676070   7.478907   5.504628
    35  Cu   3.182142   2.514461   3.032081   3.010080   2.459525
    36  Cl   2.941906   4.081417   3.935541   2.777148   3.781953
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959328   0.000000
    18  C    6.340524   6.839126   0.000000
    19  C    7.525224   8.108911   1.518458   0.000000
    20  C    7.548643   8.248200   2.373602   1.523853   0.000000
    21  H    7.589242   8.185108   2.154770   1.086875   2.159583
    22  H    8.456503   8.988147   2.174582   1.084186   2.181955
    23  C    6.132356   6.889175   2.402994   2.391738   1.542669
    24  H    8.262112   9.012467   3.340233   2.191793   1.083348
    25  H    7.994626   8.665015   2.763398   2.156862   1.086720
    26  C    6.107931   6.903538   3.514642   3.694128   2.545973
    27  N    5.243703   5.877422   1.496907   2.391056   2.426146
    28  H    6.683918   7.119463   1.085214   2.156209   2.774873
    29  H    6.171742   6.565907   1.082469   2.194613   3.339181
    30  H    6.088632   6.904887   3.102909   2.903028   2.172335
    31  H    4.725879   5.373163   2.056287   2.860467   3.080307
    32  O    5.491729   6.226403   3.785033   4.371697   3.465243
    33  O    7.088293   7.933704   4.626118   4.481481   3.072069
    34  H    7.636765   8.502061   4.742546   4.301944   2.835436
    35  Cu   4.325036   4.871815   3.027824   4.227982   4.024751
    36  Cl   5.011030   5.340611   4.979778   6.174091   5.839442
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.761617   0.000000
    23  C    2.780425   3.356353   0.000000
    24  H    2.440365   2.692397   2.187689   0.000000
    25  H    3.044239   2.425159   2.177457   1.759777   0.000000
    26  C    4.241892   4.509041   1.502539   3.073174   2.617591
    27  N    2.802330   3.340118   1.484394   3.326371   2.936772
    28  H    3.041079   2.419308   2.948755   3.823288   2.733754
    29  H    2.436450   2.704834   3.268824   4.205154   3.816913
    30  H    2.890383   3.931287   1.086664   2.373911   3.027694
    31  H    2.902608   3.873022   2.026705   3.804566   3.787825
    32  O    5.015701   5.139238   2.381460   4.171935   3.357140
    33  O    4.967584   5.205778   2.426891   3.200382   3.036742
    34  H    4.654118   5.004115   2.474105   2.643852   2.968040
    35  Cu   4.828878   4.977228   2.956911   4.979862   4.072446
    36  Cl   6.930754   6.728981   4.942877   6.792067   5.544022
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.435189   0.000000
    28  H    3.698454   2.114386   0.000000
    29  H    4.437033   2.120239   1.760437   0.000000
    30  H    2.106531   2.113064   3.854768   3.763971   0.000000
    31  H    3.060367   1.009225   2.886016   2.235699   2.147639
    32  O    1.219834   2.657520   3.744366   4.618552   3.062410
    33  O    1.302912   3.655962   4.803009   5.591692   2.703763
    34  H    1.907753   3.899490   5.050820   5.695813   2.510461
    35  Cu   2.778691   2.076170   2.925874   3.489470   3.661031
    36  Cl   4.242145   4.287396   4.486429   5.428947   5.717633
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.304879   0.000000
    33  O    4.209736   2.170691   0.000000
    34  H    4.371858   2.998186   0.960649   0.000000
    35  Cu   2.562204   2.008559   4.021422   4.678757   0.000000
    36  Cl   4.824216   3.074872   5.185976   6.048893   2.265633
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.606622    1.865056    0.657579
      2          6           0        2.189461    1.589402    1.201479
      3          6           0        3.795880    0.881313   -0.519499
      4          1           0        4.347357    1.702898    1.432326
      5          1           0        3.704741    2.889656    0.317531
      6          6           0        2.612337   -0.070531   -0.350714
      7          1           0        4.748538    0.365045   -0.474211
      8          1           0        3.734058    1.401992   -1.471204
      9          7           0        1.518757    0.779884    0.155072
     10          1           0        1.613255    2.485545    1.391937
     11          1           0        2.216540    0.993650    2.105319
     12          1           0        1.283768    1.420025   -0.594366
     13          6           0        2.103125   -0.887046   -1.510419
     14          1           0        2.835902   -0.791758    0.434531
     15          8           0        0.923671   -1.132667   -1.620732
     16          8           0        2.964036   -1.378326   -2.374451
     17          1           0        3.869648   -1.113583   -2.200989
     18          6           0       -1.668836    2.218037    0.034889
     19          6           0       -3.111170    2.550373   -0.304139
     20          6           0       -3.795236    1.191994   -0.209338
     21          1           0       -3.183766    2.943514   -1.314816
     22          1           0       -3.536642    3.277297    0.378513
     23          6           0       -2.741299    0.243901   -0.817749
     24          1           0       -4.733469    1.145294   -0.748949
     25          1           0       -3.984720    0.937028    0.829916
     26          6           0       -2.735658   -1.122964   -0.193832
     27          7           0       -1.420548    0.885764   -0.600826
     28          1           0       -1.538398    2.125081    1.108218
     29          1           0       -0.951129    2.936783   -0.339329
     30          1           0       -2.916315    0.122237   -1.883303
     31          1           0       -1.007460    1.032807   -1.509821
     32          8           0       -1.765383   -1.546944    0.411810
     33          8           0       -3.792390   -1.879008   -0.290242
     34          1           0       -4.507623   -1.488421   -0.798897
     35         29           0       -0.143414   -0.363114    0.457339
     36         17           0        0.782731   -1.575057    2.132613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5116346      0.2357808      0.2177739
 Leave Link  202 at Wed Apr  6 13:58:55 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2158.5142916398 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2568
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.47D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.13%
 GePol: Cavity surface area                          =    339.976 Ang**2
 GePol: Cavity volume                                =    370.439 Ang**3
 Leave Link  301 at Wed Apr  6 13:59:00 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  1.33D-06  NBF=   484
 NBsUse=   483 1.00D-06 EigRej=  2.22D-07 NBFU=   483
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   481   481   481   481   481 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Wed Apr  6 13:59:44 2022, MaxMem=  1073741824 cpu:        31.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  6 13:59:45 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.84812370122    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Apr  6 14:00:15 2022, MaxMem=  1073741824 cpu:        42.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19783872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2566.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1804   1606.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2530.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.74D-12 for   2180   2146.
 E= -2899.61983448519    
 DIIS: error= 5.20D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.61983448519     IErMin= 1 ErrMin= 5.20D-02
 ErrMax= 5.20D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D+01 BMatP= 2.09D+01
 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.350 Goal=   None    Shift=    0.000
 Gap=     1.781 Goal=   None    Shift=    0.000
 GapD=   -0.350 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=9.81D-01 MaxDP=1.56D+02              OVMax= 9.17D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.23D-02    CP:  1.75D+00
 E= -2900.39223434943     Delta-E=       -0.772399864240 Rises=F Damp=T
 DIIS: error= 4.09D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.39223434943     IErMin= 2 ErrMin= 4.09D-02
 ErrMax= 4.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D+00 BMatP= 2.09D+01
 IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+01 0.205D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.045 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=1.53D+01 DE=-7.72D-01 OVMax= 5.97D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.48D-02    CP:  1.20D+00  1.67D+00
 E= -2900.72798305922     Delta-E=       -0.335748709786 Rises=F Damp=F
 DIIS: error= 5.12D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.72798305922     IErMin= 2 ErrMin= 4.09D-02
 ErrMax= 5.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D+01 BMatP= 8.93D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.394D+00 0.987D-02 0.596D+00
 Coeff:      0.394D+00 0.987D-02 0.596D+00
 Gap=     0.252 Goal=   None    Shift=    0.000
 Gap=     0.063 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=2.33D+01 DE=-3.36D-01 OVMax= 5.84D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.41D-02    CP:  4.98D-01  2.36D-01  3.31D-01
 E= -2902.25271850243     Delta-E=       -1.524735443209 Rises=F Damp=F
 DIIS: error= 1.10D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.25271850243     IErMin= 4 ErrMin= 1.10D-02
 ErrMax= 1.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-01 BMatP= 8.93D+00
 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
 Coeff-Com: -0.448D+00 0.639D+00 0.851D-01 0.724D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.399D+00 0.569D+00 0.757D-01 0.755D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.41D-02 MaxDP=1.69D+00 DE=-1.52D+00 OVMax= 5.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.72D-03    CP:  4.56D-01  3.64D-01  4.44D-01  8.59D-01
 E= -2902.29900674156     Delta-E=       -0.046288239139 Rises=F Damp=F
 DIIS: error= 4.25D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.29900674156     IErMin= 5 ErrMin= 4.25D-03
 ErrMax= 4.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 5.72D-01
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02
 Coeff-Com: -0.121D+00 0.159D+00 0.130D-01 0.397D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.975D-01 0.902D+00
 Coeff:     -0.115D+00 0.152D+00 0.124D-01 0.384D+00 0.567D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=4.24D-03 MaxDP=4.87D-01 DE=-4.63D-02 OVMax= 4.61D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.86D-03    CP:  4.67D-01  3.34D-01  4.19D-01  9.41D-01  1.06D+00
 E= -2902.31633303282     Delta-E=       -0.017326291260 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.31633303282     IErMin= 6 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-03 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
 Coeff-Com: -0.336D-02 0.209D-02 0.148D-02 0.122D-01 0.156D+00 0.831D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.332D-02 0.206D-02 0.146D-02 0.121D-01 0.154D+00 0.833D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.69D-03 MaxDP=7.66D-01 DE=-1.73D-02 OVMax= 1.91D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  4.76D-01  3.69D-01  4.52D-01  9.23D-01  1.15D+00
                    CP:  1.33D+00
 E= -2902.31881135309     Delta-E=       -0.002478320262 Rises=F Damp=F
 DIIS: error= 6.42D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.31881135309     IErMin= 7 ErrMin= 6.42D-04
 ErrMax= 6.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 8.45D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03
 Coeff-Com:  0.525D-02-0.710D-02 0.267D-02-0.799D-01-0.747D-01 0.331D+00
 Coeff-Com:  0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.522D-02-0.706D-02 0.265D-02-0.793D-01-0.742D-01 0.329D+00
 Coeff:      0.824D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.60D-01 DE=-2.48D-03 OVMax= 1.71D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.99D-04    CP:  4.76D-01  3.83D-01  4.64D-01  9.10D-01  1.17D+00
                    CP:  1.43D+00  1.18D+00
 E= -2902.31969204669     Delta-E=       -0.000880693608 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.31969204669     IErMin= 8 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.211D-02 0.269D-02 0.343D-02-0.160D-01-0.394D-01-0.672D-01
 Coeff-Com:  0.241D+00 0.877D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.210D-02 0.269D-02 0.342D-02-0.160D-01-0.393D-01-0.670D-01
 Coeff:      0.241D+00 0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.84D-04 MaxDP=1.05D-01 DE=-8.81D-04 OVMax= 8.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-04    CP:  4.76D-01  3.89D-01  4.71D-01  9.02D-01  1.15D+00
                    CP:  1.43D+00  1.30D+00  1.27D+00
 E= -2902.31984974298     Delta-E=       -0.000157696287 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.31984974298     IErMin= 9 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 4.11D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com: -0.364D-02 0.470D-02 0.204D-02 0.504D-02-0.351D-02-0.855D-01
 Coeff-Com: -0.329D-01 0.349D+00 0.765D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.364D-02 0.469D-02 0.203D-02 0.503D-02-0.350D-02-0.853D-01
 Coeff:     -0.329D-01 0.348D+00 0.765D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.82D-04 MaxDP=6.95D-02 DE=-1.58D-04 OVMax= 3.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.03D-05    CP:  4.77D-01  3.92D-01  4.75D-01  8.97D-01  1.13D+00
                    CP:  1.41D+00  1.35D+00  1.43D+00  1.48D+00
 E= -2902.31988476431     Delta-E=       -0.000035021331 Rises=F Damp=F
 DIIS: error= 5.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.31988476431     IErMin=10 ErrMin= 5.72D-05
 ErrMax= 5.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-03 0.981D-03 0.273D-03 0.335D-02 0.747D-02-0.907D-02
 Coeff-Com: -0.599D-01-0.908D-01 0.188D+00 0.961D+00
 Coeff:     -0.848D-03 0.981D-03 0.273D-03 0.335D-02 0.747D-02-0.907D-02
 Coeff:     -0.599D-01-0.908D-01 0.188D+00 0.961D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.61D-04 MaxDP=5.09D-02 DE=-3.50D-05 OVMax= 1.98D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.26D-05    CP:  4.77D-01  3.94D-01  4.77D-01  8.94D-01  1.11D+00
                    CP:  1.39D+00  1.38D+00  1.54D+00  1.87D+00  1.59D+00
 E= -2902.31989187139     Delta-E=       -0.000007107076 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.31989187139     IErMin=11 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-03-0.623D-03-0.101D-03 0.190D-03 0.257D-02 0.857D-02
 Coeff-Com: -0.127D-01-0.691D-01-0.562D-01 0.301D+00 0.826D+00
 Coeff:      0.414D-03-0.623D-03-0.101D-03 0.190D-03 0.257D-02 0.857D-02
 Coeff:     -0.127D-01-0.691D-01-0.562D-01 0.301D+00 0.826D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.97D-05 MaxDP=1.36D-02 DE=-7.11D-06 OVMax= 6.28D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  4.77D-01  3.94D-01  4.77D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  1.99D+00  1.80D+00
                    CP:  1.04D+00
 E= -2902.31989306367     Delta-E=       -0.000001192284 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.31989306367     IErMin=12 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-04-0.323D-04-0.554D-04-0.513D-03-0.804D-03 0.322D-02
 Coeff-Com:  0.101D-01 0.848D-02-0.472D-01-0.132D+00 0.135D+00 0.102D+01
 Coeff:      0.471D-04-0.323D-04-0.554D-04-0.513D-03-0.804D-03 0.322D-02
 Coeff:      0.101D-01 0.848D-02-0.472D-01-0.132D+00 0.135D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=6.30D-03 DE=-1.19D-06 OVMax= 6.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.58D-06    CP:  4.77D-01  3.94D-01  4.77D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.03D+00  1.96D+00
                    CP:  1.16D+00  1.37D+00
 E= -2902.31989379779     Delta-E=       -0.000000734117 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.31989379779     IErMin=13 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 4.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-04 0.772D-04 0.584D-05-0.134D-04-0.792D-03-0.240D-02
 Coeff-Com:  0.333D-02 0.190D-01 0.182D-01-0.874D-01-0.252D+00-0.149D-01
 Coeff-Com:  0.132D+01
 Coeff:     -0.429D-04 0.772D-04 0.584D-05-0.134D-04-0.792D-03-0.240D-02
 Coeff:      0.333D-02 0.190D-01 0.182D-01-0.874D-01-0.252D+00-0.149D-01
 Coeff:      0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=2.32D-03 DE=-7.34D-07 OVMax= 8.09D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  4.77D-01  3.94D-01  4.77D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.05D+00  2.03D+00
                    CP:  1.23D+00  1.71D+00  1.74D+00
 E= -2902.31989447686     Delta-E=       -0.000000679072 Rises=F Damp=F
 DIIS: error= 8.68D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.31989447686     IErMin=14 ErrMin= 8.68D-06
 ErrMax= 8.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04 0.580D-05 0.291D-04 0.398D-03 0.545D-03-0.208D-02
 Coeff-Com: -0.752D-02-0.733D-02 0.337D-01 0.932D-01-0.975D-01-0.704D+00
 Coeff-Com:  0.256D-01 0.167D+01
 Coeff:     -0.150D-04 0.580D-05 0.291D-04 0.398D-03 0.545D-03-0.208D-02
 Coeff:     -0.752D-02-0.733D-02 0.337D-01 0.932D-01-0.975D-01-0.704D+00
 Coeff:      0.256D-01 0.167D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=2.23D-03 DE=-6.79D-07 OVMax= 1.16D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  4.77D-01  3.94D-01  4.77D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.56D+00  2.06D+00  2.07D+00
                    CP:  1.22D+00  2.09D+00  2.91D+00  2.39D+00
 E= -2902.31989517192     Delta-E=       -0.000000695059 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.31989517192     IErMin=15 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.726D-05-0.122D-04 0.188D-04 0.161D-03 0.797D-03 0.820D-03
 Coeff-Com: -0.563D-02-0.170D-01-0.525D-04 0.100D+00 0.142D+00-0.293D+00
 Coeff-Com: -0.931D+00 0.680D+00 0.132D+01
 Coeff:     -0.726D-05-0.122D-04 0.188D-04 0.161D-03 0.797D-03 0.820D-03
 Coeff:     -0.563D-02-0.170D-01-0.525D-04 0.100D+00 0.142D+00-0.293D+00
 Coeff:     -0.931D+00 0.680D+00 0.132D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=2.57D-03 DE=-6.95D-07 OVMax= 1.16D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.65D-06    CP:  4.77D-01  3.94D-01  4.78D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.37D+00  1.55D+00  2.06D+00  2.11D+00
                    CP:  1.20D+00  2.36D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2902.31989556268     Delta-E=       -0.000000390755 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.31989556268     IErMin=16 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 8.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.913D-05 0.795D-05-0.686D-05-0.124D-03 0.148D-03 0.117D-02
 Coeff-Com:  0.539D-03-0.438D-02-0.129D-01 0.697D-02 0.970D-01 0.127D+00
 Coeff-Com: -0.343D+00-0.357D+00 0.474D+00 0.101D+01
 Coeff:     -0.913D-05 0.795D-05-0.686D-05-0.124D-03 0.148D-03 0.117D-02
 Coeff:      0.539D-03-0.438D-02-0.129D-01 0.697D-02 0.970D-01 0.127D+00
 Coeff:     -0.343D+00-0.357D+00 0.474D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.21D-06 MaxDP=2.01D-03 DE=-3.91D-07 OVMax= 5.16D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  4.77D-01  3.94D-01  4.78D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.38D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.19D+00  2.47D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.56D+00
 E= -2902.31989564166     Delta-E=       -0.000000078984 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.31989564166     IErMin=17 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-09 BMatP= 2.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-05 0.879D-05-0.776D-05-0.551D-04-0.175D-03 0.130D-03
 Coeff-Com:  0.191D-02 0.404D-02-0.368D-02-0.276D-01-0.773D-02 0.136D+00
 Coeff-Com:  0.159D+00-0.351D+00-0.231D+00 0.397D+00 0.924D+00
 Coeff:     -0.234D-05 0.879D-05-0.776D-05-0.551D-04-0.175D-03 0.130D-03
 Coeff:      0.191D-02 0.404D-02-0.368D-02-0.276D-01-0.773D-02 0.136D+00
 Coeff:      0.159D+00-0.351D+00-0.231D+00 0.397D+00 0.924D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=4.30D-04 DE=-7.90D-08 OVMax= 1.82D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.17D-07    CP:  4.77D-01  3.94D-01  4.78D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.38D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.18D+00  2.52D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.77D+00  1.25D+00
 E= -2902.31989565720     Delta-E=       -0.000000015537 Rises=F Damp=F
 DIIS: error= 9.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.31989565720     IErMin=18 ErrMin= 9.28D-07
 ErrMax= 9.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 9.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.839D-05-0.803D-05-0.219D-05 0.235D-04-0.102D-03-0.249D-03
 Coeff-Com:  0.386D-03 0.226D-02 0.222D-02-0.966D-02-0.267D-01 0.982D-02
 Coeff-Com:  0.125D+00-0.704D-02-0.186D+00-0.149D+00 0.279D+00 0.960D+00
 Coeff:      0.839D-05-0.803D-05-0.219D-05 0.235D-04-0.102D-03-0.249D-03
 Coeff:      0.386D-03 0.226D-02 0.222D-02-0.966D-02-0.267D-01 0.982D-02
 Coeff:      0.125D+00-0.704D-02-0.186D+00-0.149D+00 0.279D+00 0.960D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=2.39D-04 DE=-1.55D-08 OVMax= 5.15D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  4.77D-01  3.94D-01  4.78D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.38D+00  1.55D+00  2.06D+00  2.13D+00
                    CP:  1.18D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.31D+00  1.39D+00
 E= -2902.31989566165     Delta-E=       -0.000000004451 Rises=F Damp=F
 DIIS: error= 8.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.31989566165     IErMin=19 ErrMin= 8.18D-07
 ErrMax= 8.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-05-0.726D-05 0.228D-05 0.221D-04 0.153D-04-0.106D-03
 Coeff-Com: -0.465D-03-0.579D-03 0.162D-02 0.477D-02-0.755D-02-0.383D-01
 Coeff-Com: -0.653D-02 0.113D+00 0.841D-02-0.183D+00-0.218D+00 0.313D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.485D-05-0.726D-05 0.228D-05 0.221D-04 0.153D-04-0.106D-03
 Coeff:     -0.465D-03-0.579D-03 0.162D-02 0.477D-02-0.755D-02-0.383D-01
 Coeff:     -0.653D-02 0.113D+00 0.841D-02-0.183D+00-0.218D+00 0.313D+00
 Coeff:      0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=2.43D-04 DE=-4.45D-09 OVMax= 3.58D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  4.77D-01  3.94D-01  4.78D-01  8.93D-01  1.11D+00
                    CP:  1.38D+00  1.38D+00  1.55D+00  2.06D+00  2.14D+00
                    CP:  1.18D+00  2.56D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.84D+00  1.29D+00  1.52D+00  1.42D+00
 E= -2902.31989566390     Delta-E=       -0.000000002256 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566390     IErMin=20 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-05 0.711D-05 0.172D-05-0.148D-04 0.350D-04 0.985D-04
 Coeff-Com: -0.160D-03-0.910D-03-0.883D-03 0.342D-02 0.796D-02-0.728D-02
 Coeff-Com: -0.409D-01 0.167D-01 0.623D-01 0.274D-01-0.137D+00-0.326D+00
 Coeff-Com:  0.206D+00 0.119D+01
 Coeff:     -0.604D-05 0.711D-05 0.172D-05-0.148D-04 0.350D-04 0.985D-04
 Coeff:     -0.160D-03-0.910D-03-0.883D-03 0.342D-02 0.796D-02-0.728D-02
 Coeff:     -0.409D-01 0.167D-01 0.623D-01 0.274D-01-0.137D+00-0.326D+00
 Coeff:      0.206D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=2.11D-04 DE=-2.26D-09 OVMax= 3.10D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.31989566520     Delta-E=       -0.000000001294 Rises=F Damp=F
 DIIS: error= 5.79D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566520     IErMin=20 ErrMin= 5.79D-07
 ErrMax= 5.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 7.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-06-0.121D-05-0.508D-05-0.855D-05 0.209D-04 0.257D-03
 Coeff-Com:  0.553D-03-0.444D-03-0.245D-02 0.374D-02 0.207D-01 0.820D-02
 Coeff-Com: -0.686D-01-0.113D-01 0.110D+00 0.161D+00-0.178D+00-0.720D+00
 Coeff-Com: -0.174D+00 0.185D+01
 Coeff:      0.185D-06-0.121D-05-0.508D-05-0.855D-05 0.209D-04 0.257D-03
 Coeff:      0.553D-03-0.444D-03-0.245D-02 0.374D-02 0.207D-01 0.820D-02
 Coeff:     -0.686D-01-0.113D-01 0.110D+00 0.161D+00-0.178D+00-0.720D+00
 Coeff:     -0.174D+00 0.185D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.16D-07 MaxDP=8.61D-05 DE=-1.29D-09 OVMax= 4.30D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.85D-07    CP:  1.00D+00
 E= -2902.31989566711     Delta-E=       -0.000000001909 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566711     IErMin=20 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 4.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05 0.995D-05-0.113D-04-0.460D-04 0.108D-03 0.479D-03
 Coeff-Com:  0.371D-03-0.156D-02-0.150D-02 0.799D-02 0.145D-01-0.259D-01
 Coeff-Com: -0.234D-01 0.268D-01 0.100D+00 0.765D-01-0.317D+00-0.584D+00
 Coeff-Com:  0.548D+00 0.118D+01
 Coeff:     -0.154D-05 0.995D-05-0.113D-04-0.460D-04 0.108D-03 0.479D-03
 Coeff:      0.371D-03-0.156D-02-0.150D-02 0.799D-02 0.145D-01-0.259D-01
 Coeff:     -0.234D-01 0.268D-01 0.100D+00 0.765D-01-0.317D+00-0.584D+00
 Coeff:      0.548D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=1.34D-04 DE=-1.91D-09 OVMax= 2.95D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  1.00D+00  1.76D+00
 E= -2902.31989566781     Delta-E=       -0.000000000705 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566781     IErMin=20 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05 0.130D-05 0.105D-04-0.107D-03-0.359D-03-0.652D-05
 Coeff-Com:  0.821D-03-0.166D-02-0.830D-02-0.392D-02 0.330D-01 0.375D-02
 Coeff-Com: -0.559D-01-0.863D-01 0.114D+00 0.407D+00 0.656D-01-0.116D+01
 Coeff-Com:  0.141D+00 0.155D+01
 Coeff:      0.123D-05 0.130D-05 0.105D-04-0.107D-03-0.359D-03-0.652D-05
 Coeff:      0.821D-03-0.166D-02-0.830D-02-0.392D-02 0.330D-01 0.375D-02
 Coeff:     -0.559D-01-0.863D-01 0.114D+00 0.407D+00 0.656D-01-0.116D+01
 Coeff:      0.141D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.67D-07 MaxDP=1.76D-04 DE=-7.05D-10 OVMax= 2.65D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.00D+00  2.39D+00  2.02D+00
 E= -2902.31989566824     Delta-E=       -0.000000000432 Rises=F Damp=F
 DIIS: error= 6.84D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566824     IErMin=20 ErrMin= 6.84D-08
 ErrMax= 6.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 7.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.598D-05 0.141D-04-0.739D-04-0.223D-03-0.434D-04 0.746D-03
 Coeff-Com: -0.254D-03-0.431D-02-0.272D-02 0.139D-01 0.392D-02-0.210D-01
 Coeff-Com: -0.385D-01 0.179D-01 0.164D+00 0.124D+00-0.379D+00-0.229D+00
 Coeff-Com:  0.324D+00 0.103D+01
 Coeff:      0.598D-05 0.141D-04-0.739D-04-0.223D-03-0.434D-04 0.746D-03
 Coeff:     -0.254D-03-0.431D-02-0.272D-02 0.139D-01 0.392D-02-0.210D-01
 Coeff:     -0.385D-01 0.179D-01 0.164D+00 0.124D+00-0.379D+00-0.229D+00
 Coeff:      0.324D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.87D-05 DE=-4.32D-10 OVMax= 7.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.59D-08    CP:  1.00D+00  2.54D+00  2.15D+00  1.17D+00
 E= -2902.31989566813     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.31989566824     IErMin=20 ErrMin= 2.66D-08
 ErrMax= 2.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-05 0.175D-04 0.104D-03 0.334D-04-0.155D-03 0.140D-03
 Coeff-Com:  0.156D-02 0.182D-02-0.762D-02-0.124D-02 0.126D-01 0.199D-01
 Coeff-Com: -0.342D-01-0.901D-01 0.146D-01 0.295D+00-0.133D+00-0.464D+00
 Coeff-Com:  0.362D+00 0.102D+01
 Coeff:     -0.522D-05 0.175D-04 0.104D-03 0.334D-04-0.155D-03 0.140D-03
 Coeff:      0.156D-02 0.182D-02-0.762D-02-0.124D-02 0.126D-01 0.199D-01
 Coeff:     -0.342D-01-0.901D-01 0.146D-01 0.295D+00-0.133D+00-0.464D+00
 Coeff:      0.362D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.85D-08 MaxDP=8.90D-06 DE= 1.18D-10 OVMax= 3.60D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.00D+00  2.58D+00  2.18D+00  1.13D+00  1.51D+00
 E= -2902.31989566818     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 7.17D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.31989566824     IErMin=20 ErrMin= 7.17D-09
 ErrMax= 7.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 5.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04 0.295D-04-0.582D-06-0.467D-04 0.302D-03 0.743D-03
 Coeff-Com: -0.180D-03-0.290D-02 0.163D-04 0.518D-02 0.835D-02-0.898D-02
 Coeff-Com: -0.400D-01-0.166D-01 0.111D+00 0.106D-01-0.125D+00-0.115D+00
 Coeff-Com:  0.158D+00 0.102D+01
 Coeff:      0.106D-04 0.295D-04-0.582D-06-0.467D-04 0.302D-03 0.743D-03
 Coeff:     -0.180D-03-0.290D-02 0.163D-04 0.518D-02 0.835D-02-0.898D-02
 Coeff:     -0.400D-01-0.166D-01 0.111D+00 0.106D-01-0.125D+00-0.115D+00
 Coeff:      0.158D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.05D-08 MaxDP=9.66D-06 DE=-5.28D-11 OVMax= 7.91D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00  2.59D+00  2.16D+00  1.18D+00  1.39D+00
                    CP:  1.39D+00
 E= -2902.31989566821     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 3.42D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2902.31989566824     IErMin=20 ErrMin= 3.42D-09
 ErrMax= 3.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 6.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-05-0.285D-05-0.225D-05 0.495D-04 0.159D-04-0.214D-03
 Coeff-Com:  0.165D-03 0.597D-04-0.105D-03-0.201D-03 0.159D-02 0.558D-03
 Coeff-Com: -0.483D-02-0.945D-02 0.170D-01 0.299D-01-0.615D-01-0.106D+00
 Coeff-Com:  0.169D+00 0.964D+00
 Coeff:     -0.496D-05-0.285D-05-0.225D-05 0.495D-04 0.159D-04-0.214D-03
 Coeff:      0.165D-03 0.597D-04-0.105D-03-0.201D-03 0.159D-02 0.558D-03
 Coeff:     -0.483D-02-0.945D-02 0.170D-01 0.299D-01-0.615D-01-0.106D+00
 Coeff:      0.169D+00 0.964D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=4.54D-06 DE=-3.27D-11 OVMax= 1.72D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.85D-09    CP:  1.00D+00  2.59D+00  2.12D+00  1.17D+00  1.42D+00
                    CP:  1.48D+00  1.33D+00
 E= -2902.31989566822     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.28D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2902.31989566824     IErMin=20 ErrMin= 2.28D-09
 ErrMax= 2.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-05-0.221D-04-0.376D-04 0.159D-04 0.521D-04 0.210D-03
 Coeff-Com: -0.807D-04-0.504D-03-0.810D-03 0.131D-02 0.470D-02 0.145D-02
 Coeff-Com: -0.162D-01 0.198D-02 0.232D-01 0.393D-02-0.460D-01-0.114D+00
 Coeff-Com:  0.262D+00 0.879D+00
 Coeff:     -0.293D-05-0.221D-04-0.376D-04 0.159D-04 0.521D-04 0.210D-03
 Coeff:     -0.807D-04-0.504D-03-0.810D-03 0.131D-02 0.470D-02 0.145D-02
 Coeff:     -0.162D-01 0.198D-02 0.232D-01 0.393D-02-0.460D-01-0.114D+00
 Coeff:      0.262D+00 0.879D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.87D-09 MaxDP=1.96D-06 DE=-1.27D-11 OVMax= 9.16D-08

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.42D-09    CP:  1.00D+00  2.58D+00  2.11D+00  1.16D+00  1.43D+00
                    CP:  1.56D+00  1.41D+00  1.04D+00
 E= -2902.31989566829     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.11D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.31989566829     IErMin=20 ErrMin= 2.11D-09
 ErrMax= 2.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-14 BMatP= 3.48D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-05-0.222D-04-0.613D-05 0.593D-04 0.620D-04-0.651D-04
 Coeff-Com: -0.177D-03-0.156D-03 0.421D-03 0.122D-02 0.357D-03-0.419D-02
 Coeff-Com: -0.173D-04 0.507D-02 0.642D-02-0.409D-02-0.626D-01-0.760D-01
 Coeff-Com:  0.321D+00 0.813D+00
 Coeff:     -0.537D-05-0.222D-04-0.613D-05 0.593D-04 0.620D-04-0.651D-04
 Coeff:     -0.177D-03-0.156D-03 0.421D-03 0.122D-02 0.357D-03-0.419D-02
 Coeff:     -0.173D-04 0.507D-02 0.642D-02-0.409D-02-0.626D-01-0.760D-01
 Coeff:      0.321D+00 0.813D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.77D-09 MaxDP=6.17D-07 DE=-6.09D-11 OVMax= 7.64D-08

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2902.31989567     A.U. after   29 cycles
            NFock= 29  Conv=0.28D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892774295092D+03 PE=-1.117929355248D+04 EE= 3.225685070082D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Wed Apr  6 14:34:23 2022, MaxMem=  1073741824 cpu:      7255.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   483
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    483 NOA=    85 NOB=    84 NVA=   398 NVB=   399

 **** Warning!!: The largest alpha MO coefficient is  0.13378011D+03


 **** Warning!!: The largest beta MO coefficient is  0.12789564D+03

 Leave Link  801 at Wed Apr  6 14:34:24 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Wed Apr  6 14:34:36 2022, MaxMem=  1073741824 cpu:         3.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Apr  6 14:34:41 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Apr  6 15:10:52 2022, MaxMem=  1073741824 cpu:      8679.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740494 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.73D-14 1.00D-09 XBig12= 1.54D+02 2.15D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.73D-14 1.00D-09 XBig12= 1.24D+01 5.02D-01.
    108 vectors produced by pass  2 Test12= 6.73D-14 1.00D-09 XBig12= 3.14D-01 1.02D-01.
    108 vectors produced by pass  3 Test12= 6.73D-14 1.00D-09 XBig12= 4.72D-03 3.94D-03.
    108 vectors produced by pass  4 Test12= 6.73D-14 1.00D-09 XBig12= 5.39D-05 5.64D-04.
    108 vectors produced by pass  5 Test12= 6.73D-14 1.00D-09 XBig12= 5.03D-07 4.28D-05.
    107 vectors produced by pass  6 Test12= 6.73D-14 1.00D-09 XBig12= 4.34D-09 3.20D-06.
     40 vectors produced by pass  7 Test12= 6.73D-14 1.00D-09 XBig12= 3.61D-11 3.97D-07.
      3 vectors produced by pass  8 Test12= 6.73D-14 1.00D-09 XBig12= 2.53D-13 3.30D-08.
      3 vectors produced by pass  9 Test12= 6.73D-14 1.00D-09 XBig12= 4.85D-15 3.41D-09.
      3 vectors produced by pass 10 Test12= 6.73D-14 1.00D-09 XBig12= 2.06D-15 6.50D-09.
      1 vectors produced by pass 11 Test12= 6.73D-14 1.00D-09 XBig12= 1.72D-15 3.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   805 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr  7 04:24:49 2022, MaxMem=  1073741824 cpu:     39342.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42351-102.75064 -39.82433 -34.88788 -34.88355
 Alpha  occ. eigenvalues --  -34.85281 -19.80296 -19.78916 -19.76123 -19.73466
 Alpha  occ. eigenvalues --  -14.88432 -14.88349 -10.79763 -10.78093 -10.68230
 Alpha  occ. eigenvalues --  -10.67128 -10.64627 -10.63983 -10.62332 -10.61721
 Alpha  occ. eigenvalues --  -10.60941 -10.60577  -9.82840  -7.47917  -7.47598
 Alpha  occ. eigenvalues --   -7.47570  -4.80543  -3.25425  -3.24567  -3.18341
 Alpha  occ. eigenvalues --   -1.32053  -1.29993  -1.22935  -1.20799  -1.11450
 Alpha  occ. eigenvalues --   -1.10892  -0.92482  -0.91158  -0.90064  -0.88775
 Alpha  occ. eigenvalues --   -0.87032  -0.79087  -0.77858  -0.75404  -0.74683
 Alpha  occ. eigenvalues --   -0.71607  -0.70795  -0.67349  -0.66662  -0.65243
 Alpha  occ. eigenvalues --   -0.64238  -0.61208  -0.59901  -0.59432  -0.59019
 Alpha  occ. eigenvalues --   -0.57569  -0.56915  -0.56817  -0.55487  -0.55247
 Alpha  occ. eigenvalues --   -0.54884  -0.54063  -0.53906  -0.53014  -0.52375
 Alpha  occ. eigenvalues --   -0.51973  -0.49353  -0.48282  -0.47402  -0.46522
 Alpha  occ. eigenvalues --   -0.46057  -0.45435  -0.44507  -0.44008  -0.43675
 Alpha  occ. eigenvalues --   -0.42974  -0.42763  -0.42165  -0.41316  -0.40801
 Alpha  occ. eigenvalues --   -0.39057  -0.38649  -0.34786  -0.34510  -0.34300
 Alpha virt. eigenvalues --   -0.00495   0.00337   0.01144   0.01528   0.02032
 Alpha virt. eigenvalues --    0.02131   0.02918   0.03031   0.03552   0.04321
 Alpha virt. eigenvalues --    0.04708   0.05267   0.05531   0.05730   0.06387
 Alpha virt. eigenvalues --    0.06524   0.07170   0.07519   0.08233   0.08482
 Alpha virt. eigenvalues --    0.08881   0.09154   0.09534   0.09888   0.10083
 Alpha virt. eigenvalues --    0.10542   0.10996   0.11103   0.11633   0.11853
 Alpha virt. eigenvalues --    0.12206   0.12813   0.13143   0.13514   0.13860
 Alpha virt. eigenvalues --    0.14489   0.14678   0.14963   0.15192   0.15456
 Alpha virt. eigenvalues --    0.15746   0.15877   0.16158   0.16535   0.16864
 Alpha virt. eigenvalues --    0.17272   0.17595   0.17834   0.17969   0.18123
 Alpha virt. eigenvalues --    0.18374   0.18595   0.18824   0.18926   0.19228
 Alpha virt. eigenvalues --    0.19712   0.19894   0.20323   0.20473   0.20919
 Alpha virt. eigenvalues --    0.20957   0.21509   0.21806   0.22270   0.22478
 Alpha virt. eigenvalues --    0.22751   0.23209   0.23318   0.24144   0.24332
 Alpha virt. eigenvalues --    0.24522   0.25343   0.25581   0.26237   0.27136
 Alpha virt. eigenvalues --    0.27433   0.27850   0.28481   0.28724   0.29608
 Alpha virt. eigenvalues --    0.29691   0.30129   0.30369   0.31093   0.31523
 Alpha virt. eigenvalues --    0.31707   0.32101   0.32568   0.32708   0.33027
 Alpha virt. eigenvalues --    0.33504   0.33672   0.34109   0.34164   0.34868
 Alpha virt. eigenvalues --    0.35183   0.35422   0.35687   0.36015   0.37004
 Alpha virt. eigenvalues --    0.37414   0.38237   0.38966   0.39198   0.39571
 Alpha virt. eigenvalues --    0.40225   0.40576   0.40869   0.41484   0.42297
 Alpha virt. eigenvalues --    0.42895   0.43309   0.44230   0.44521   0.44627
 Alpha virt. eigenvalues --    0.45168   0.45749   0.46557   0.46741   0.47671
 Alpha virt. eigenvalues --    0.47792   0.48613   0.48820   0.49396   0.50719
 Alpha virt. eigenvalues --    0.51090   0.52116   0.52662   0.55324   0.55989
 Alpha virt. eigenvalues --    0.56438   0.57308   0.58977   0.61390   0.62613
 Alpha virt. eigenvalues --    0.65453   0.67854   0.71811   0.73338   0.74648
 Alpha virt. eigenvalues --    0.76379   0.77439   0.77892   0.78428   0.79776
 Alpha virt. eigenvalues --    0.80543   0.80941   0.81143   0.81849   0.82521
 Alpha virt. eigenvalues --    0.82956   0.83147   0.83517   0.84504   0.84881
 Alpha virt. eigenvalues --    0.85901   0.86961   0.87013   0.88067   0.88596
 Alpha virt. eigenvalues --    0.90101   0.92670   0.93014   0.95843   0.97633
 Alpha virt. eigenvalues --    0.98219   0.99506   1.00114   1.00470   1.01767
 Alpha virt. eigenvalues --    1.02777   1.04157   1.05944   1.06947   1.07552
 Alpha virt. eigenvalues --    1.08159   1.08777   1.11162   1.11319   1.12575
 Alpha virt. eigenvalues --    1.12881   1.13652   1.14178   1.14420   1.14887
 Alpha virt. eigenvalues --    1.16150   1.16658   1.17834   1.19325   1.21083
 Alpha virt. eigenvalues --    1.22255   1.22849   1.23556   1.24089   1.24810
 Alpha virt. eigenvalues --    1.26130   1.26348   1.27581   1.29203   1.29405
 Alpha virt. eigenvalues --    1.30305   1.31473   1.32108   1.32739   1.34333
 Alpha virt. eigenvalues --    1.35906   1.36182   1.37484   1.39749   1.40337
 Alpha virt. eigenvalues --    1.42355   1.43247   1.45112   1.45955   1.46940
 Alpha virt. eigenvalues --    1.47204   1.49898   1.50107   1.51671   1.52642
 Alpha virt. eigenvalues --    1.55095   1.55587   1.56114   1.58167   1.59153
 Alpha virt. eigenvalues --    1.62650   1.63660   1.65742   1.66841   1.68083
 Alpha virt. eigenvalues --    1.70142   1.72080   1.72468   1.75209   1.76533
 Alpha virt. eigenvalues --    1.77841   1.78843   1.80002   1.80371   1.81884
 Alpha virt. eigenvalues --    1.82748   1.84606   1.86480   1.88197   1.89088
 Alpha virt. eigenvalues --    1.89145   1.91546   1.91927   1.92639   1.93575
 Alpha virt. eigenvalues --    1.95588   1.95718   1.96938   1.98167   1.99800
 Alpha virt. eigenvalues --    2.01476   2.02204   2.02630   2.04235   2.05362
 Alpha virt. eigenvalues --    2.06297   2.07663   2.08781   2.09550   2.11488
 Alpha virt. eigenvalues --    2.13234   2.13923   2.15377   2.17169   2.18164
 Alpha virt. eigenvalues --    2.18945   2.19159   2.20592   2.23546   2.25019
 Alpha virt. eigenvalues --    2.25160   2.26958   2.27117   2.30600   2.31371
 Alpha virt. eigenvalues --    2.34158   2.35711   2.36960   2.37071   2.39381
 Alpha virt. eigenvalues --    2.40664   2.41481   2.43369   2.43598   2.45722
 Alpha virt. eigenvalues --    2.46112   2.46985   2.47653   2.48298   2.49047
 Alpha virt. eigenvalues --    2.49715   2.51198   2.52366   2.53640   2.55294
 Alpha virt. eigenvalues --    2.55878   2.56685   2.57041   2.58535   2.58967
 Alpha virt. eigenvalues --    2.59453   2.60711   2.60825   2.62241   2.62939
 Alpha virt. eigenvalues --    2.65245   2.66666   2.67364   2.68861   2.68975
 Alpha virt. eigenvalues --    2.69385   2.69735   2.71102   2.71750   2.72226
 Alpha virt. eigenvalues --    2.72972   2.73557   2.75753   2.76213   2.76581
 Alpha virt. eigenvalues --    2.78509   2.81598   2.82034   2.85659   2.85886
 Alpha virt. eigenvalues --    2.86749   2.87792   2.88697   2.89015   2.89996
 Alpha virt. eigenvalues --    2.91378   2.93259   2.93455   2.95150   2.97559
 Alpha virt. eigenvalues --    2.98361   3.00543   3.02314   3.03004   3.05274
 Alpha virt. eigenvalues --    3.05329   3.07585   3.08562   3.09493   3.10557
 Alpha virt. eigenvalues --    3.12806   3.13923   3.18137   3.19420   3.22683
 Alpha virt. eigenvalues --    3.23213   3.26174   3.36483   3.38882   3.42941
 Alpha virt. eigenvalues --    3.44063   3.46413   3.47508   3.48289   3.52595
 Alpha virt. eigenvalues --    3.55191   3.56498   3.57588   3.63722   3.65539
 Alpha virt. eigenvalues --    3.67252   3.67999   3.69012   3.69694   3.72150
 Alpha virt. eigenvalues --    3.74611   3.78378   3.98093   4.11730   4.24575
 Alpha virt. eigenvalues --    4.51678   4.53122   4.53896   4.59685   4.61421
 Alpha virt. eigenvalues --    4.62192   4.63770   4.64473   4.66426   4.74456
 Alpha virt. eigenvalues --    4.80051   4.90251   4.92479   4.95626   4.98179
 Alpha virt. eigenvalues --    5.03434   5.11633  41.67429
  Beta  occ. eigenvalues -- -325.42312-102.74997 -39.79586 -34.85177 -34.85100
  Beta  occ. eigenvalues --  -34.84515 -19.80293 -19.78916 -19.75935 -19.73470
  Beta  occ. eigenvalues --  -14.88220 -14.88093 -10.79766 -10.78093 -10.68234
  Beta  occ. eigenvalues --  -10.67137 -10.64634 -10.63989 -10.62331 -10.61714
  Beta  occ. eigenvalues --  -10.60936 -10.60569  -9.82775  -7.47695  -7.47559
  Beta  occ. eigenvalues --   -7.47533  -4.74105  -3.16319  -3.15175  -3.15038
  Beta  occ. eigenvalues --   -1.31936  -1.29995  -1.22667  -1.20801  -1.11130
  Beta  occ. eigenvalues --   -1.10586  -0.92361  -0.90992  -0.90035  -0.88749
  Beta  occ. eigenvalues --   -0.86493  -0.78912  -0.77828  -0.75217  -0.74643
  Beta  occ. eigenvalues --   -0.71577  -0.70730  -0.67289  -0.65500  -0.65120
  Beta  occ. eigenvalues --   -0.62092  -0.60140  -0.59557  -0.58907  -0.57459
  Beta  occ. eigenvalues --   -0.56945  -0.55935  -0.55032  -0.54657  -0.53970
  Beta  occ. eigenvalues --   -0.53029  -0.52821  -0.51438  -0.50892  -0.50576
  Beta  occ. eigenvalues --   -0.49181  -0.48084  -0.47275  -0.46318  -0.46194
  Beta  occ. eigenvalues --   -0.45359  -0.44311  -0.43953  -0.43666  -0.43034
  Beta  occ. eigenvalues --   -0.42855  -0.41936  -0.41199  -0.40701  -0.39933
  Beta  occ. eigenvalues --   -0.38267  -0.37656  -0.34297  -0.34171
  Beta virt. eigenvalues --   -0.04049  -0.00473   0.00362   0.01150   0.01539
  Beta virt. eigenvalues --    0.02042   0.02167   0.02970   0.03049   0.03557
  Beta virt. eigenvalues --    0.04363   0.04716   0.05274   0.05542   0.05735
  Beta virt. eigenvalues --    0.06411   0.06530   0.07211   0.07544   0.08241
  Beta virt. eigenvalues --    0.08513   0.08886   0.09161   0.09550   0.09886
  Beta virt. eigenvalues --    0.10094   0.10618   0.11017   0.11128   0.11671
  Beta virt. eigenvalues --    0.11870   0.12235   0.12861   0.13148   0.13523
  Beta virt. eigenvalues --    0.13970   0.14533   0.14696   0.14980   0.15231
  Beta virt. eigenvalues --    0.15477   0.15815   0.15920   0.16196   0.16565
  Beta virt. eigenvalues --    0.16924   0.17282   0.17612   0.17850   0.17980
  Beta virt. eigenvalues --    0.18146   0.18401   0.18613   0.18854   0.18947
  Beta virt. eigenvalues --    0.19255   0.19717   0.19914   0.20349   0.20503
  Beta virt. eigenvalues --    0.20931   0.20977   0.21534   0.21817   0.22327
  Beta virt. eigenvalues --    0.22496   0.22810   0.23243   0.23350   0.24171
  Beta virt. eigenvalues --    0.24350   0.24544   0.25398   0.25623   0.26303
  Beta virt. eigenvalues --    0.27182   0.27490   0.27863   0.28557   0.28761
  Beta virt. eigenvalues --    0.29647   0.29729   0.30190   0.30397   0.31129
  Beta virt. eigenvalues --    0.31559   0.31752   0.32138   0.32593   0.32762
  Beta virt. eigenvalues --    0.33072   0.33525   0.33700   0.34130   0.34187
  Beta virt. eigenvalues --    0.34918   0.35219   0.35475   0.35734   0.36059
  Beta virt. eigenvalues --    0.37071   0.37482   0.38272   0.39017   0.39269
  Beta virt. eigenvalues --    0.39637   0.40268   0.40633   0.41098   0.41520
  Beta virt. eigenvalues --    0.42359   0.42939   0.43333   0.44290   0.44557
  Beta virt. eigenvalues --    0.44692   0.45187   0.45822   0.46588   0.46770
  Beta virt. eigenvalues --    0.47702   0.47857   0.48654   0.48893   0.49491
  Beta virt. eigenvalues --    0.50822   0.51127   0.52172   0.52708   0.55377
  Beta virt. eigenvalues --    0.56111   0.56528   0.57442   0.59154   0.61543
  Beta virt. eigenvalues --    0.62780   0.65890   0.68058   0.71955   0.73374
  Beta virt. eigenvalues --    0.74746   0.76507   0.77487   0.77911   0.78460
  Beta virt. eigenvalues --    0.79876   0.80574   0.80989   0.81232   0.81918
  Beta virt. eigenvalues --    0.82577   0.83004   0.83180   0.83609   0.84533
  Beta virt. eigenvalues --    0.84910   0.86002   0.87009   0.87037   0.88117
  Beta virt. eigenvalues --    0.88659   0.90200   0.92922   0.93285   0.95883
  Beta virt. eigenvalues --    0.97726   0.98305   0.99578   1.00185   1.00543
  Beta virt. eigenvalues --    1.01869   1.02983   1.04276   1.06071   1.07124
  Beta virt. eigenvalues --    1.08049   1.08213   1.08877   1.11212   1.11408
  Beta virt. eigenvalues --    1.12867   1.12924   1.13730   1.14311   1.14496
  Beta virt. eigenvalues --    1.15058   1.16306   1.16846   1.17893   1.19435
  Beta virt. eigenvalues --    1.21147   1.22286   1.22877   1.23605   1.24132
  Beta virt. eigenvalues --    1.24849   1.26184   1.26521   1.27650   1.29284
  Beta virt. eigenvalues --    1.29446   1.30356   1.31510   1.32136   1.32832
  Beta virt. eigenvalues --    1.34384   1.35965   1.36310   1.37634   1.39815
  Beta virt. eigenvalues --    1.40417   1.42448   1.43406   1.45171   1.46076
  Beta virt. eigenvalues --    1.46957   1.47277   1.49932   1.50179   1.51770
  Beta virt. eigenvalues --    1.52715   1.55204   1.55669   1.56296   1.58251
  Beta virt. eigenvalues --    1.59230   1.62757   1.63739   1.65901   1.66913
  Beta virt. eigenvalues --    1.68164   1.70213   1.72184   1.72570   1.75359
  Beta virt. eigenvalues --    1.76676   1.77940   1.78921   1.80148   1.80483
  Beta virt. eigenvalues --    1.82115   1.82895   1.84705   1.86572   1.88315
  Beta virt. eigenvalues --    1.89170   1.89319   1.91725   1.92036   1.92695
  Beta virt. eigenvalues --    1.93734   1.95666   1.95788   1.97008   1.98305
  Beta virt. eigenvalues --    1.99891   2.01589   2.02305   2.02734   2.04353
  Beta virt. eigenvalues --    2.05538   2.06385   2.07767   2.08912   2.09734
  Beta virt. eigenvalues --    2.11590   2.13272   2.14033   2.15489   2.17230
  Beta virt. eigenvalues --    2.18224   2.19000   2.19389   2.20661   2.23669
  Beta virt. eigenvalues --    2.25151   2.25189   2.27068   2.27425   2.30763
  Beta virt. eigenvalues --    2.31478   2.34347   2.35794   2.37166   2.37215
  Beta virt. eigenvalues --    2.39500   2.40892   2.41602   2.43448   2.43864
  Beta virt. eigenvalues --    2.46163   2.46375   2.47209   2.47926   2.48455
  Beta virt. eigenvalues --    2.49204   2.49932   2.51570   2.52607   2.53915
  Beta virt. eigenvalues --    2.55624   2.55994   2.56841   2.57181   2.58747
  Beta virt. eigenvalues --    2.59171   2.59602   2.60968   2.61276   2.62456
  Beta virt. eigenvalues --    2.63102   2.65504   2.66779   2.67646   2.69075
  Beta virt. eigenvalues --    2.69138   2.69779   2.70385   2.71359   2.71981
  Beta virt. eigenvalues --    2.72683   2.73178   2.74607   2.76077   2.76497
  Beta virt. eigenvalues --    2.76968   2.78681   2.81685   2.82137   2.85909
  Beta virt. eigenvalues --    2.86293   2.86841   2.88253   2.88933   2.89225
  Beta virt. eigenvalues --    2.90271   2.91844   2.93391   2.93983   2.95246
  Beta virt. eigenvalues --    2.97756   2.98522   3.00881   3.02808   3.03780
  Beta virt. eigenvalues --    3.05386   3.05720   3.08074   3.08728   3.09825
  Beta virt. eigenvalues --    3.10836   3.13008   3.14791   3.18455   3.19492
  Beta virt. eigenvalues --    3.22824   3.23323   3.26200   3.36782   3.38931
  Beta virt. eigenvalues --    3.42954   3.44073   3.46422   3.47517   3.48303
  Beta virt. eigenvalues --    3.52621   3.55216   3.56515   3.57607   3.63739
  Beta virt. eigenvalues --    3.65547   3.67274   3.68040   3.69019   3.69729
  Beta virt. eigenvalues --    3.72234   3.74700   3.78403   3.98595   4.13424
  Beta virt. eigenvalues --    4.26122   4.51750   4.53168   4.54001   4.59697
  Beta virt. eigenvalues --    4.61509   4.62290   4.63917   4.64490   4.66476
  Beta virt. eigenvalues --    4.74506   4.80093   4.90288   4.92506   4.95688
  Beta virt. eigenvalues --    4.98290   5.03453   5.11703  41.69274
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.337947   0.232142   0.092479   0.420608   0.396861   0.178596
     2  C    0.232142   5.635927   0.060156  -0.052770  -0.048371  -0.443740
     3  C    0.092479   0.060156   6.440081  -0.026099  -0.056351  -0.841777
     4  H    0.420608  -0.052770  -0.026099   0.526865  -0.035791  -0.009722
     5  H    0.396861  -0.048371  -0.056351  -0.035791   0.536462   0.000265
     6  C    0.178596  -0.443740  -0.841777  -0.009722   0.000265  10.466704
     7  H   -0.000079   0.003172   0.376244  -0.016546   0.007310  -0.085305
     8  H   -0.033166  -0.017447   0.386297   0.011571  -0.015007   0.012654
     9  N   -0.194776   0.159821  -0.008590   0.016292   0.030480  -1.813608
    10  H   -0.009582   0.373042   0.014075   0.012127  -0.022954   0.043808
    11  H   -0.069904   0.409742   0.023672  -0.018854   0.017558  -0.076288
    12  H   -0.000848  -0.026062   0.016983  -0.001327   0.014483  -0.446743
    13  C   -0.042389   0.091315   0.016848  -0.000640   0.007832  -2.274938
    14  H    0.003978  -0.056603   0.004742   0.005782   0.000512   0.587657
    15  O   -0.008733   0.011780   0.014618   0.000444  -0.000369  -0.147945
    16  O    0.010485  -0.010215  -0.025554   0.000223   0.000402   0.032993
    17  H    0.007608   0.007810  -0.012821   0.000333  -0.000087   0.041598
    18  C   -0.012912   0.037484   0.019439   0.000504   0.000537  -0.033908
    19  C    0.002828  -0.042037  -0.008546   0.000093   0.000068   0.028413
    20  C   -0.003732   0.015913   0.003072   0.000074   0.000142   0.004256
    21  H    0.000449   0.000260  -0.000091   0.000006   0.000011  -0.002951
    22  H   -0.000191  -0.000459  -0.000085   0.000003  -0.000018   0.000073
    23  C    0.014795  -0.064088  -0.015018  -0.000196  -0.000192   0.016849
    24  H   -0.000157   0.000164   0.000118  -0.000001   0.000007   0.000243
    25  H    0.000093  -0.000426   0.000012   0.000000  -0.000007   0.000808
    26  C   -0.011955  -0.002079   0.000011  -0.000152   0.000336   0.000514
    27  N   -0.020393   0.000217  -0.005571  -0.000784   0.002062   0.057840
    28  H   -0.000186   0.014555   0.003835  -0.000102   0.000586  -0.010579
    29  H   -0.002061  -0.021255  -0.004435  -0.000109  -0.000467   0.043772
    30  H    0.001019  -0.003856  -0.000691  -0.000015  -0.000032   0.000527
    31  H   -0.005729   0.015643   0.000904   0.000130  -0.000633   0.020050
    32  O   -0.002239   0.001845  -0.002324   0.000030   0.000045  -0.002650
    33  O    0.000017  -0.000145  -0.000058   0.000002   0.000000  -0.000834
    34  H   -0.000019  -0.000320  -0.000162   0.000001  -0.000001   0.000775
    35  Cu  -0.042668  -0.122404  -0.084520  -0.003455  -0.005194   0.722847
    36  Cl   0.019060   0.014711   0.019914   0.003003  -0.001350  -0.183225
               7          8          9         10         11         12
     1  C   -0.000079  -0.033166  -0.194776  -0.009582  -0.069904  -0.000848
     2  C    0.003172  -0.017447   0.159821   0.373042   0.409742  -0.026062
     3  C    0.376244   0.386297  -0.008590   0.014075   0.023672   0.016983
     4  H   -0.016546   0.011571   0.016292   0.012127  -0.018854  -0.001327
     5  H    0.007310  -0.015007   0.030480  -0.022954   0.017558   0.014483
     6  C   -0.085305   0.012654  -1.813608   0.043808  -0.076288  -0.446743
     7  H    0.543219  -0.052644   0.032191  -0.003494   0.004999   0.006554
     8  H   -0.052644   0.540940  -0.010386   0.005580  -0.004471  -0.007487
     9  N    0.032191  -0.010386   8.483449  -0.037324   0.015597   0.548338
    10  H   -0.003494   0.005580  -0.037324   0.548711  -0.054877  -0.018523
    11  H    0.004999  -0.004471   0.015597  -0.054877   0.533963   0.017447
    12  H    0.006554  -0.007487   0.548338  -0.018523   0.017447   0.402669
    13  C    0.067430  -0.059199   0.926579  -0.009872   0.016582   0.185486
    14  H   -0.030931   0.018855  -0.137903  -0.000972  -0.001037  -0.021277
    15  O   -0.004285   0.004427   0.000678  -0.000439   0.000313  -0.000894
    16  O   -0.000509   0.002717  -0.011741  -0.000175  -0.000277  -0.005207
    17  H   -0.006616  -0.004726   0.004894   0.000530  -0.000283   0.001140
    18  C   -0.000255  -0.000372   0.013863   0.012015  -0.001204  -0.007383
    19  C   -0.000375   0.001682  -0.028015  -0.004202   0.001155  -0.000985
    20  C   -0.000091  -0.000142  -0.017556   0.000541  -0.000165  -0.000947
    21  H   -0.000008  -0.000030   0.002790  -0.000001  -0.000018   0.001717
    22  H    0.000002   0.000019  -0.000895   0.000123   0.000030  -0.000369
    23  C    0.000205   0.000380   0.034545  -0.005274   0.002503   0.022507
    24  H   -0.000001   0.000000  -0.000474  -0.000102   0.000031   0.000022
    25  H   -0.000005   0.000018   0.002332   0.000263   0.000053  -0.000108
    26  C   -0.000301   0.000027  -0.077036  -0.000579   0.000899  -0.019141
    27  N   -0.000448  -0.001105   0.063244  -0.009335   0.010781  -0.004623
    28  H   -0.000038  -0.000326   0.014720  -0.006718   0.000549   0.002518
    29  H   -0.000115   0.001075  -0.028423  -0.001906   0.000920  -0.016584
    30  H    0.000034   0.000079   0.001702   0.000039   0.000003   0.000887
    31  H   -0.000385   0.000274   0.008277   0.001119  -0.000868  -0.009989
    32  O   -0.000159  -0.000080   0.022758   0.000145  -0.000007  -0.000735
    33  O   -0.000002   0.000000  -0.000267   0.000049  -0.000034   0.000136
    34  H   -0.000005   0.000013  -0.001335   0.000039   0.000007  -0.000424
    35  Cu  -0.008386   0.019463  -0.685839   0.013026  -0.009118  -0.058451
    36  Cl   0.001549  -0.000746   0.084747  -0.000290  -0.006683   0.020039
              13         14         15         16         17         18
     1  C   -0.042389   0.003978  -0.008733   0.010485   0.007608  -0.012912
     2  C    0.091315  -0.056603   0.011780  -0.010215   0.007810   0.037484
     3  C    0.016848   0.004742   0.014618  -0.025554  -0.012821   0.019439
     4  H   -0.000640   0.005782   0.000444   0.000223   0.000333   0.000504
     5  H    0.007832   0.000512  -0.000369   0.000402  -0.000087   0.000537
     6  C   -2.274938   0.587657  -0.147945   0.032993   0.041598  -0.033908
     7  H    0.067430  -0.030931  -0.004285  -0.000509  -0.006616  -0.000255
     8  H   -0.059199   0.018855   0.004427   0.002717  -0.004726  -0.000372
     9  N    0.926579  -0.137903   0.000678  -0.011741   0.004894   0.013863
    10  H   -0.009872  -0.000972  -0.000439  -0.000175   0.000530   0.012015
    11  H    0.016582  -0.001037   0.000313  -0.000277  -0.000283  -0.001204
    12  H    0.185486  -0.021277  -0.000894  -0.005207   0.001140  -0.007383
    13  C    6.817726  -0.260849   0.430159   0.193862  -0.050400   0.004463
    14  H   -0.260849   0.548950   0.011734  -0.000594  -0.004167  -0.000305
    15  O    0.430159   0.011734   8.139617  -0.059930   0.011390   0.010637
    16  O    0.193862  -0.000594  -0.059930   8.078824   0.211121   0.000981
    17  H   -0.050400  -0.004167   0.011390   0.211121   0.355217   0.000373
    18  C    0.004463  -0.000305   0.010637   0.000981   0.000373   6.155069
    19  C   -0.011466   0.004294  -0.003827   0.000035  -0.000137  -0.332155
    20  C   -0.011205   0.000106   0.010407   0.000127   0.000226   0.066671
    21  H    0.001760  -0.000116   0.000038  -0.000011   0.000004  -0.058485
    22  H    0.000084  -0.000012  -0.000047  -0.000003   0.000000  -0.027363
    23  C   -0.004725   0.002132  -0.058625  -0.000373  -0.000968  -0.865753
    24  H   -0.000355   0.000037   0.000330   0.000008   0.000000   0.035225
    25  H   -0.000200   0.000084   0.000029   0.000001  -0.000001  -0.024871
    26  C    0.028982   0.006325   0.025005  -0.000348   0.000845   0.336143
    27  N    0.005652   0.010452   0.016346   0.003466   0.001350   0.173321
    28  H    0.000404   0.000286   0.002963   0.000136   0.000050   0.413503
    29  H   -0.015204   0.003183  -0.002842   0.000195  -0.000162   0.280145
    30  H    0.001487   0.000021  -0.003988  -0.000114  -0.000126  -0.036042
    31  H   -0.014273   0.001023   0.009519   0.000675   0.000517  -0.009779
    32  O   -0.000398   0.001927   0.001658   0.000302   0.000376   0.023058
    33  O    0.001431  -0.000132   0.000361   0.000002   0.000016  -0.001260
    34  H    0.000046   0.000142  -0.000105  -0.000010   0.000011   0.001973
    35  Cu  -0.506713   0.078475   0.061094  -0.017120  -0.005922  -0.203150
    36  Cl   0.052561  -0.022767  -0.024517  -0.001731  -0.000705  -0.022393
              19         20         21         22         23         24
     1  C    0.002828  -0.003732   0.000449  -0.000191   0.014795  -0.000157
     2  C   -0.042037   0.015913   0.000260  -0.000459  -0.064088   0.000164
     3  C   -0.008546   0.003072  -0.000091  -0.000085  -0.015018   0.000118
     4  H    0.000093   0.000074   0.000006   0.000003  -0.000196  -0.000001
     5  H    0.000068   0.000142   0.000011  -0.000018  -0.000192   0.000007
     6  C    0.028413   0.004256  -0.002951   0.000073   0.016849   0.000243
     7  H   -0.000375  -0.000091  -0.000008   0.000002   0.000205  -0.000001
     8  H    0.001682  -0.000142  -0.000030   0.000019   0.000380   0.000000
     9  N   -0.028015  -0.017556   0.002790  -0.000895   0.034545  -0.000474
    10  H   -0.004202   0.000541  -0.000001   0.000123  -0.005274  -0.000102
    11  H    0.001155  -0.000165  -0.000018   0.000030   0.002503   0.000031
    12  H   -0.000985  -0.000947   0.001717  -0.000369   0.022507   0.000022
    13  C   -0.011466  -0.011205   0.001760   0.000084  -0.004725  -0.000355
    14  H    0.004294   0.000106  -0.000116  -0.000012   0.002132   0.000037
    15  O   -0.003827   0.010407   0.000038  -0.000047  -0.058625   0.000330
    16  O    0.000035   0.000127  -0.000011  -0.000003  -0.000373   0.000008
    17  H   -0.000137   0.000226   0.000004   0.000000  -0.000968   0.000000
    18  C   -0.332155   0.066671  -0.058485  -0.027363  -0.865753   0.035225
    19  C    5.979775  -0.122714   0.366668   0.407645   0.833618  -0.043615
    20  C   -0.122714   6.400708   0.012588  -0.038562  -1.658423   0.408063
    21  H    0.366668   0.012588   0.553701  -0.038439  -0.047039  -0.013694
    22  H    0.407645  -0.038562  -0.038439   0.505223   0.018412  -0.001190
    23  C    0.833618  -1.658423  -0.047039   0.018412  10.301789  -0.099712
    24  H   -0.043615   0.408063  -0.013694  -0.001190  -0.099712   0.531535
    25  H   -0.076245   0.451333   0.018431  -0.012727  -0.066639  -0.047327
    26  C   -0.291673   0.585810  -0.019190   0.011402  -2.123973   0.060771
    27  N   -0.401832   0.229221   0.026185   0.008087  -0.772523   0.023423
    28  H   -0.090012   0.102970   0.019004  -0.012492  -0.175617   0.000729
    29  H    0.086023  -0.027108  -0.019116   0.005538   0.086218  -0.000828
    30  H    0.043002  -0.091249   0.010127  -0.002120   0.641646  -0.023713
    31  H   -0.060343   0.071995   0.002126   0.000579  -0.194444   0.002097
    32  O   -0.028079   0.049231  -0.000558   0.000256  -0.283236  -0.000667
    33  O    0.007708  -0.000490   0.000213  -0.000035  -0.064210   0.002218
    34  H    0.011638  -0.009186  -0.000509   0.000690   0.052002  -0.004018
    35  Cu   0.168987  -0.220977   0.016380  -0.013996   0.824299  -0.009764
    36  Cl   0.005804   0.001348   0.000839  -0.000459   0.013434  -0.000548
              25         26         27         28         29         30
     1  C    0.000093  -0.011955  -0.020393  -0.000186  -0.002061   0.001019
     2  C   -0.000426  -0.002079   0.000217   0.014555  -0.021255  -0.003856
     3  C    0.000012   0.000011  -0.005571   0.003835  -0.004435  -0.000691
     4  H    0.000000  -0.000152  -0.000784  -0.000102  -0.000109  -0.000015
     5  H   -0.000007   0.000336   0.002062   0.000586  -0.000467  -0.000032
     6  C    0.000808   0.000514   0.057840  -0.010579   0.043772   0.000527
     7  H   -0.000005  -0.000301  -0.000448  -0.000038  -0.000115   0.000034
     8  H    0.000018   0.000027  -0.001105  -0.000326   0.001075   0.000079
     9  N    0.002332  -0.077036   0.063244   0.014720  -0.028423   0.001702
    10  H    0.000263  -0.000579  -0.009335  -0.006718  -0.001906   0.000039
    11  H    0.000053   0.000899   0.010781   0.000549   0.000920   0.000003
    12  H   -0.000108  -0.019141  -0.004623   0.002518  -0.016584   0.000887
    13  C   -0.000200   0.028982   0.005652   0.000404  -0.015204   0.001487
    14  H    0.000084   0.006325   0.010452   0.000286   0.003183   0.000021
    15  O    0.000029   0.025005   0.016346   0.002963  -0.002842  -0.003988
    16  O    0.000001  -0.000348   0.003466   0.000136   0.000195  -0.000114
    17  H   -0.000001   0.000845   0.001350   0.000050  -0.000162  -0.000126
    18  C   -0.024871   0.336143   0.173321   0.413503   0.280145  -0.036042
    19  C   -0.076245  -0.291673  -0.401832  -0.090012   0.086023   0.043002
    20  C    0.451333   0.585810   0.229221   0.102970  -0.027108  -0.091249
    21  H    0.018431  -0.019190   0.026185   0.019004  -0.019116   0.010127
    22  H   -0.012727   0.011402   0.008087  -0.012492   0.005538  -0.002120
    23  C   -0.066639  -2.123973  -0.772523  -0.175617   0.086218   0.641646
    24  H   -0.047327   0.060771   0.023423   0.000729  -0.000828  -0.023713
    25  H    0.557013  -0.057136   0.025421   0.011951  -0.001838   0.013217
    26  C   -0.057136   6.697390   0.406851   0.028018   0.004584  -0.224405
    27  N    0.025421   0.406851   7.797790   0.028329  -0.037169  -0.097086
    28  H    0.011951   0.028018   0.028329   0.569392  -0.057458   0.000223
    29  H   -0.001838   0.004584  -0.037169  -0.057458   0.566400   0.000506
    30  H    0.013217  -0.224405  -0.097086   0.000223   0.000506   0.500778
    31  H    0.001011   0.074375   0.440811   0.011939  -0.011729  -0.025417
    32  O    0.003628   0.428569   0.098200   0.005781  -0.001969  -0.004452
    33  O   -0.000747   0.298451  -0.001692  -0.000264  -0.000043   0.002246
    34  H   -0.001297  -0.059066   0.004487  -0.001508   0.000827  -0.007534
    35  Cu   0.010893  -0.805807  -0.788506  -0.045907   0.017215   0.067251
    36  Cl   0.000162  -0.060616  -0.064800   0.002215  -0.003365   0.002790
              31         32         33         34         35         36
     1  C   -0.005729  -0.002239   0.000017  -0.000019  -0.042668   0.019060
     2  C    0.015643   0.001845  -0.000145  -0.000320  -0.122404   0.014711
     3  C    0.000904  -0.002324  -0.000058  -0.000162  -0.084520   0.019914
     4  H    0.000130   0.000030   0.000002   0.000001  -0.003455   0.003003
     5  H   -0.000633   0.000045   0.000000  -0.000001  -0.005194  -0.001350
     6  C    0.020050  -0.002650  -0.000834   0.000775   0.722847  -0.183225
     7  H   -0.000385  -0.000159  -0.000002  -0.000005  -0.008386   0.001549
     8  H    0.000274  -0.000080   0.000000   0.000013   0.019463  -0.000746
     9  N    0.008277   0.022758  -0.000267  -0.001335  -0.685839   0.084747
    10  H    0.001119   0.000145   0.000049   0.000039   0.013026  -0.000290
    11  H   -0.000868  -0.000007  -0.000034   0.000007  -0.009118  -0.006683
    12  H   -0.009989  -0.000735   0.000136  -0.000424  -0.058451   0.020039
    13  C   -0.014273  -0.000398   0.001431   0.000046  -0.506713   0.052561
    14  H    0.001023   0.001927  -0.000132   0.000142   0.078475  -0.022767
    15  O    0.009519   0.001658   0.000361  -0.000105   0.061094  -0.024517
    16  O    0.000675   0.000302   0.000002  -0.000010  -0.017120  -0.001731
    17  H    0.000517   0.000376   0.000016   0.000011  -0.005922  -0.000705
    18  C   -0.009779   0.023058  -0.001260   0.001973  -0.203150  -0.022393
    19  C   -0.060343  -0.028079   0.007708   0.011638   0.168987   0.005804
    20  C    0.071995   0.049231  -0.000490  -0.009186  -0.220977   0.001348
    21  H    0.002126  -0.000558   0.000213  -0.000509   0.016380   0.000839
    22  H    0.000579   0.000256  -0.000035   0.000690  -0.013996  -0.000459
    23  C   -0.194444  -0.283236  -0.064210   0.052002   0.824299   0.013434
    24  H    0.002097  -0.000667   0.002218  -0.004018  -0.009764  -0.000548
    25  H    0.001011   0.003628  -0.000747  -0.001297   0.010893   0.000162
    26  C    0.074375   0.428569   0.298451  -0.059066  -0.805807  -0.060616
    27  N    0.440811   0.098200  -0.001692   0.004487  -0.788506  -0.064800
    28  H    0.011939   0.005781  -0.000264  -0.001508  -0.045907   0.002215
    29  H   -0.011729  -0.001969  -0.000043   0.000827   0.017215  -0.003365
    30  H   -0.025417  -0.004452   0.002246  -0.007534   0.067251   0.002790
    31  H    0.365855   0.014597  -0.000389   0.002584  -0.142698  -0.009535
    32  O    0.014597   8.087737  -0.052598   0.007157   0.080358  -0.022213
    33  O   -0.000389  -0.052598   7.991721   0.223446  -0.006161   0.000688
    34  H    0.002584   0.007157   0.223446   0.341148  -0.016087  -0.000664
    35  Cu  -0.142698   0.080358  -0.006161  -0.016087  30.618357   0.152056
    36  Cl  -0.009535  -0.022213   0.000688  -0.000664   0.152056  17.531174
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.001865   0.002353   0.006810  -0.000061  -0.000046  -0.004684
     2  C    0.002353  -0.003065  -0.006709  -0.000384  -0.000617   0.011965
     3  C    0.006810  -0.006709  -0.030845   0.000494   0.000312   0.029298
     4  H   -0.000061  -0.000384   0.000494   0.000455   0.000082  -0.000380
     5  H   -0.000046  -0.000617   0.000312   0.000082   0.000006  -0.000907
     6  C   -0.004684   0.011965   0.029298  -0.000380  -0.000907  -0.044707
     7  H    0.000288  -0.000568  -0.000323   0.000030   0.000090  -0.000490
     8  H    0.000089   0.000422  -0.001122  -0.000030  -0.000110   0.001880
     9  N   -0.000034  -0.012508  -0.014124   0.000165   0.000666   0.031649
    10  H   -0.000292   0.000435   0.000894  -0.000014   0.000022  -0.001165
    11  H    0.000830  -0.001818  -0.001668   0.000090   0.000123  -0.000536
    12  H    0.000662  -0.001022  -0.000516   0.000003   0.000173  -0.002139
    13  C   -0.001269  -0.001032   0.001892  -0.000160   0.000089   0.030221
    14  H   -0.000249   0.000115   0.004278   0.000018   0.000100  -0.012964
    15  O    0.000299  -0.000373  -0.001096   0.000030  -0.000011   0.000083
    16  O    0.000146  -0.000143  -0.000481  -0.000002   0.000012  -0.000002
    17  H   -0.000026   0.000015  -0.000127  -0.000010  -0.000007   0.000741
    18  C    0.000277  -0.001122  -0.000949   0.000012  -0.000042   0.004801
    19  C   -0.000075   0.000259   0.000409   0.000001   0.000001  -0.001235
    20  C    0.000267  -0.000567  -0.000919   0.000009  -0.000020   0.001440
    21  H    0.000024  -0.000016  -0.000034   0.000000   0.000000  -0.000076
    22  H   -0.000018   0.000030   0.000044  -0.000001   0.000002  -0.000011
    23  C    0.000013   0.000263   0.000096  -0.000030   0.000057  -0.006473
    24  H    0.000003  -0.000007  -0.000017   0.000000   0.000000   0.000041
    25  H    0.000001  -0.000043  -0.000012   0.000000   0.000000  -0.000062
    26  C   -0.000486   0.000678   0.002016  -0.000004  -0.000012   0.003166
    27  N   -0.001662   0.001348   0.004427  -0.000076   0.000086  -0.002025
    28  H    0.000313  -0.000653  -0.000702   0.000018  -0.000039   0.001102
    29  H   -0.000022   0.000056   0.000184   0.000000  -0.000012  -0.000026
    30  H    0.000005   0.000020   0.000074   0.000000  -0.000001  -0.000177
    31  H    0.000022  -0.000045  -0.000233  -0.000004  -0.000004   0.001280
    32  O    0.000167  -0.000657  -0.001366   0.000014  -0.000018   0.004496
    33  O    0.000002  -0.000010  -0.000023   0.000000   0.000000   0.000051
    34  H   -0.000001   0.000012   0.000011   0.000000   0.000000  -0.000004
    35  Cu  -0.002123   0.006500   0.012709   0.000045   0.000066  -0.052386
    36  Cl  -0.000403   0.001813   0.002651  -0.000057   0.000074  -0.006992
               7          8          9         10         11         12
     1  C    0.000288   0.000089  -0.000034  -0.000292   0.000830   0.000662
     2  C   -0.000568   0.000422  -0.012508   0.000435  -0.001818  -0.001022
     3  C   -0.000323  -0.001122  -0.014124   0.000894  -0.001668  -0.000516
     4  H    0.000030  -0.000030   0.000165  -0.000014   0.000090   0.000003
     5  H    0.000090  -0.000110   0.000666   0.000022   0.000123   0.000173
     6  C   -0.000490   0.001880   0.031649  -0.001165  -0.000536  -0.002139
     7  H    0.001022  -0.000207   0.000588   0.000020   0.000064   0.000061
     8  H   -0.000207   0.000029  -0.000785   0.000011  -0.000140  -0.000313
     9  N    0.000588  -0.000785   0.118354   0.000525  -0.001383  -0.005465
    10  H    0.000020   0.000011   0.000525   0.000070   0.000041   0.000171
    11  H    0.000064  -0.000140  -0.001383   0.000041   0.001700   0.000248
    12  H    0.000061  -0.000313  -0.005465   0.000171   0.000248  -0.001557
    13  C   -0.000818   0.000386  -0.020656   0.000120   0.000639   0.000094
    14  H    0.000645  -0.000254   0.004861  -0.000105   0.000471   0.000809
    15  O   -0.000047   0.000003  -0.000152   0.000042  -0.000024   0.000125
    16  O    0.000025  -0.000099   0.000081   0.000007   0.000004   0.000042
    17  H   -0.000009   0.000031  -0.000297  -0.000003  -0.000015  -0.000058
    18  C   -0.000021   0.000039  -0.004204   0.000304  -0.000246   0.000079
    19  C    0.000000   0.000002   0.001085  -0.000059   0.000079   0.000416
    20  C    0.000000   0.000019  -0.000881   0.000112  -0.000289  -0.001102
    21  H    0.000000   0.000000   0.000072  -0.000001  -0.000007  -0.000038
    22  H    0.000000  -0.000001  -0.000123   0.000000   0.000014   0.000046
    23  C    0.000011  -0.000106  -0.001280  -0.000176   0.000134   0.000764
    24  H    0.000000   0.000001  -0.000011   0.000000  -0.000005  -0.000042
    25  H    0.000000   0.000000   0.000036   0.000002  -0.000001  -0.000002
    26  C    0.000006   0.000015   0.002955  -0.000057   0.000448   0.001264
    27  N    0.000055  -0.000224  -0.020223  -0.000134   0.001137   0.004977
    28  H   -0.000005   0.000026   0.001360   0.000027  -0.000262  -0.000635
    29  H   -0.000002   0.000010   0.000226   0.000001  -0.000006   0.000065
    30  H   -0.000001   0.000007   0.000166  -0.000004   0.000001  -0.000002
    31  H    0.000007   0.000017  -0.000898   0.000007  -0.000034  -0.000237
    32  O   -0.000008   0.000068   0.000761   0.000040  -0.000459  -0.001730
    33  O    0.000000   0.000001  -0.000060   0.000000  -0.000010  -0.000070
    34  H    0.000000  -0.000001  -0.000010  -0.000001   0.000002   0.000020
    35  Cu   0.000457  -0.000074   0.015878  -0.000758   0.001754   0.001093
    36  Cl  -0.000081  -0.000099  -0.007885  -0.000152   0.001094   0.000989
              13         14         15         16         17         18
     1  C   -0.001269  -0.000249   0.000299   0.000146  -0.000026   0.000277
     2  C   -0.001032   0.000115  -0.000373  -0.000143   0.000015  -0.001122
     3  C    0.001892   0.004278  -0.001096  -0.000481  -0.000127  -0.000949
     4  H   -0.000160   0.000018   0.000030  -0.000002  -0.000010   0.000012
     5  H    0.000089   0.000100  -0.000011   0.000012  -0.000007  -0.000042
     6  C    0.030221  -0.012964   0.000083  -0.000002   0.000741   0.004801
     7  H   -0.000818   0.000645  -0.000047   0.000025  -0.000009  -0.000021
     8  H    0.000386  -0.000254   0.000003  -0.000099   0.000031   0.000039
     9  N   -0.020656   0.004861  -0.000152   0.000081  -0.000297  -0.004204
    10  H    0.000120  -0.000105   0.000042   0.000007  -0.000003   0.000304
    11  H    0.000639   0.000471  -0.000024   0.000004  -0.000015  -0.000246
    12  H    0.000094   0.000809   0.000125   0.000042  -0.000058   0.000079
    13  C   -0.038092   0.006283   0.002984   0.000676  -0.000307  -0.002221
    14  H    0.006283  -0.000112   0.000076   0.000243  -0.000097   0.000245
    15  O    0.002984   0.000076  -0.003411  -0.000205   0.000155  -0.000124
    16  O    0.000676   0.000243  -0.000205  -0.000434   0.000055   0.000002
    17  H   -0.000307  -0.000097   0.000155   0.000055  -0.000077  -0.000001
    18  C   -0.002221   0.000245  -0.000124   0.000002  -0.000001  -0.008383
    19  C    0.000396  -0.000048   0.000023   0.000000   0.000001   0.004085
    20  C    0.000119   0.000010  -0.000180  -0.000006  -0.000002  -0.003605
    21  H    0.000103  -0.000003   0.000008   0.000000   0.000000   0.000305
    22  H   -0.000055   0.000004   0.000001   0.000000   0.000000  -0.001014
    23  C    0.003433   0.000143   0.002042   0.000031  -0.000032   0.012843
    24  H   -0.000006   0.000001  -0.000011   0.000000   0.000000  -0.000323
    25  H    0.000062  -0.000001   0.000008   0.000000   0.000000   0.000365
    26  C   -0.003906  -0.000329   0.000031   0.000079   0.000016  -0.006899
    27  N   -0.006454   0.000386   0.000724   0.000166  -0.000046  -0.013687
    28  H    0.000266  -0.000041  -0.000072  -0.000006   0.000004  -0.001144
    29  H   -0.000106  -0.000024   0.000021   0.000001   0.000001  -0.000471
    30  H    0.000068  -0.000002  -0.000023  -0.000005   0.000001   0.000061
    31  H   -0.000732  -0.000021  -0.000020   0.000006  -0.000014  -0.000433
    32  O   -0.001524   0.000012  -0.000876  -0.000030  -0.000004  -0.001329
    33  O   -0.000028   0.000002  -0.000011   0.000000   0.000000  -0.000036
    34  H   -0.000032  -0.000002   0.000025   0.000001   0.000000   0.000041
    35  Cu   0.032312  -0.004334  -0.001636  -0.000126  -0.000028   0.015890
    36  Cl  -0.000591   0.001088   0.000187   0.000003   0.000020   0.000534
              19         20         21         22         23         24
     1  C   -0.000075   0.000267   0.000024  -0.000018   0.000013   0.000003
     2  C    0.000259  -0.000567  -0.000016   0.000030   0.000263  -0.000007
     3  C    0.000409  -0.000919  -0.000034   0.000044   0.000096  -0.000017
     4  H    0.000001   0.000009   0.000000  -0.000001  -0.000030   0.000000
     5  H    0.000001  -0.000020   0.000000   0.000002   0.000057   0.000000
     6  C   -0.001235   0.001440  -0.000076  -0.000011  -0.006473   0.000041
     7  H    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     8  H    0.000002   0.000019   0.000000  -0.000001  -0.000106   0.000001
     9  N    0.001085  -0.000881   0.000072  -0.000123  -0.001280  -0.000011
    10  H   -0.000059   0.000112  -0.000001   0.000000  -0.000176   0.000000
    11  H    0.000079  -0.000289  -0.000007   0.000014   0.000134  -0.000005
    12  H    0.000416  -0.001102  -0.000038   0.000046   0.000764  -0.000042
    13  C    0.000396   0.000119   0.000103  -0.000055   0.003433  -0.000006
    14  H   -0.000048   0.000010  -0.000003   0.000004   0.000143   0.000001
    15  O    0.000023  -0.000180   0.000008   0.000001   0.002042  -0.000011
    16  O    0.000000  -0.000006   0.000000   0.000000   0.000031   0.000000
    17  H    0.000001  -0.000002   0.000000   0.000000  -0.000032   0.000000
    18  C    0.004085  -0.003605   0.000305  -0.001014   0.012843  -0.000323
    19  C   -0.003728   0.010239   0.000607  -0.000363  -0.005364   0.000085
    20  C    0.010239  -0.031871  -0.000789   0.001228   0.010677  -0.000626
    21  H    0.000607  -0.000789  -0.000309   0.000098   0.000309  -0.000042
    22  H   -0.000363   0.001228   0.000098   0.000595  -0.000227   0.000067
    23  C   -0.005364   0.010677   0.000309  -0.000227  -0.028119  -0.000828
    24  H    0.000085  -0.000626  -0.000042   0.000067  -0.000828   0.000036
    25  H   -0.000012   0.000122  -0.000036   0.000065  -0.000218   0.000040
    26  C   -0.002906   0.017323   0.000460  -0.000628   0.035112   0.001090
    27  N   -0.002902   0.008590   0.000073   0.000134   0.009990   0.000694
    28  H    0.000906  -0.001395  -0.000086   0.000165   0.001062   0.000034
    29  H    0.000132   0.000150   0.000122  -0.000061   0.000950   0.000003
    30  H    0.000313   0.000247   0.000066  -0.000007   0.001259  -0.000104
    31  H    0.000733  -0.001113  -0.000059   0.000021   0.001092  -0.000001
    32  O    0.000910  -0.004271  -0.000044  -0.000071  -0.012229  -0.000036
    33  O   -0.000084   0.000463  -0.000022  -0.000014  -0.006024   0.000146
    34  H    0.000004  -0.000416   0.000019  -0.000004   0.001083  -0.000141
    35  Cu  -0.002641  -0.001706  -0.000886   0.000575  -0.028789  -0.000031
    36  Cl  -0.000533   0.001056  -0.000031   0.000036  -0.004453   0.000015
              25         26         27         28         29         30
     1  C    0.000001  -0.000486  -0.001662   0.000313  -0.000022   0.000005
     2  C   -0.000043   0.000678   0.001348  -0.000653   0.000056   0.000020
     3  C   -0.000012   0.002016   0.004427  -0.000702   0.000184   0.000074
     4  H    0.000000  -0.000004  -0.000076   0.000018   0.000000   0.000000
     5  H    0.000000  -0.000012   0.000086  -0.000039  -0.000012  -0.000001
     6  C   -0.000062   0.003166  -0.002025   0.001102  -0.000026  -0.000177
     7  H    0.000000   0.000006   0.000055  -0.000005  -0.000002  -0.000001
     8  H    0.000000   0.000015  -0.000224   0.000026   0.000010   0.000007
     9  N    0.000036   0.002955  -0.020223   0.001360   0.000226   0.000166
    10  H    0.000002  -0.000057  -0.000134   0.000027   0.000001  -0.000004
    11  H   -0.000001   0.000448   0.001137  -0.000262  -0.000006   0.000001
    12  H   -0.000002   0.001264   0.004977  -0.000635   0.000065  -0.000002
    13  C    0.000062  -0.003906  -0.006454   0.000266  -0.000106   0.000068
    14  H   -0.000001  -0.000329   0.000386  -0.000041  -0.000024  -0.000002
    15  O    0.000008   0.000031   0.000724  -0.000072   0.000021  -0.000023
    16  O    0.000000   0.000079   0.000166  -0.000006   0.000001  -0.000005
    17  H    0.000000   0.000016  -0.000046   0.000004   0.000001   0.000001
    18  C    0.000365  -0.006899  -0.013687  -0.001144  -0.000471   0.000061
    19  C   -0.000012  -0.002906  -0.002902   0.000906   0.000132   0.000313
    20  C    0.000122   0.017323   0.008590  -0.001395   0.000150   0.000247
    21  H   -0.000036   0.000460   0.000073  -0.000086   0.000122   0.000066
    22  H    0.000065  -0.000628   0.000134   0.000165  -0.000061  -0.000007
    23  C   -0.000218   0.035112   0.009990   0.001062   0.000950   0.001259
    24  H    0.000040   0.001090   0.000694   0.000034   0.000003  -0.000104
    25  H   -0.000056   0.000309  -0.000176  -0.000010   0.000079   0.000043
    26  C    0.000309  -0.066741  -0.025915   0.000774  -0.000746  -0.000774
    27  N   -0.000176  -0.025915   0.111289  -0.001551  -0.000926  -0.001103
    28  H   -0.000010   0.000774  -0.001551   0.002493   0.000023   0.000061
    29  H    0.000079  -0.000746  -0.000926   0.000023   0.000384   0.000063
    30  H    0.000043  -0.000774  -0.001103   0.000061   0.000063   0.000753
    31  H    0.000001  -0.000206  -0.002130  -0.000115   0.000009   0.000062
    32  O    0.000023   0.016146  -0.019328   0.000493   0.000303  -0.000022
    33  O   -0.000049   0.002886   0.000266   0.000057   0.000028  -0.000188
    34  H    0.000071   0.000067   0.000002   0.000001  -0.000021   0.000059
    35  Cu  -0.000573   0.031487   0.017840  -0.000107   0.000078  -0.000547
    36  Cl  -0.000060   0.002292   0.009038  -0.000073  -0.000180  -0.000241
              31         32         33         34         35         36
     1  C    0.000022   0.000167   0.000002  -0.000001  -0.002123  -0.000403
     2  C   -0.000045  -0.000657  -0.000010   0.000012   0.006500   0.001813
     3  C   -0.000233  -0.001366  -0.000023   0.000011   0.012709   0.002651
     4  H   -0.000004   0.000014   0.000000   0.000000   0.000045  -0.000057
     5  H   -0.000004  -0.000018   0.000000   0.000000   0.000066   0.000074
     6  C    0.001280   0.004496   0.000051  -0.000004  -0.052386  -0.006992
     7  H    0.000007  -0.000008   0.000000   0.000000   0.000457  -0.000081
     8  H    0.000017   0.000068   0.000001  -0.000001  -0.000074  -0.000099
     9  N   -0.000898   0.000761  -0.000060  -0.000010   0.015878  -0.007885
    10  H    0.000007   0.000040   0.000000  -0.000001  -0.000758  -0.000152
    11  H   -0.000034  -0.000459  -0.000010   0.000002   0.001754   0.001094
    12  H   -0.000237  -0.001730  -0.000070   0.000020   0.001093   0.000989
    13  C   -0.000732  -0.001524  -0.000028  -0.000032   0.032312  -0.000591
    14  H   -0.000021   0.000012   0.000002  -0.000002  -0.004334   0.001088
    15  O   -0.000020  -0.000876  -0.000011   0.000025  -0.001636   0.000187
    16  O    0.000006  -0.000030   0.000000   0.000001  -0.000126   0.000003
    17  H   -0.000014  -0.000004   0.000000   0.000000  -0.000028   0.000020
    18  C   -0.000433  -0.001329  -0.000036   0.000041   0.015890   0.000534
    19  C    0.000733   0.000910  -0.000084   0.000004  -0.002641  -0.000533
    20  C   -0.001113  -0.004271   0.000463  -0.000416  -0.001706   0.001056
    21  H   -0.000059  -0.000044  -0.000022   0.000019  -0.000886  -0.000031
    22  H    0.000021  -0.000071  -0.000014  -0.000004   0.000575   0.000036
    23  C    0.001092  -0.012229  -0.006024   0.001083  -0.028789  -0.004453
    24  H   -0.000001  -0.000036   0.000146  -0.000141  -0.000031   0.000015
    25  H    0.000001   0.000023  -0.000049   0.000071  -0.000573  -0.000060
    26  C   -0.000206   0.016146   0.002886   0.000067   0.031487   0.002292
    27  N   -0.002130  -0.019328   0.000266   0.000002   0.017840   0.009038
    28  H   -0.000115   0.000493   0.000057   0.000001  -0.000107  -0.000073
    29  H    0.000009   0.000303   0.000028  -0.000021   0.000078  -0.000180
    30  H    0.000062  -0.000022  -0.000188   0.000059  -0.000547  -0.000241
    31  H   -0.003227  -0.000188   0.000042  -0.000013   0.002879   0.000274
    32  O   -0.000188   0.088934   0.000037  -0.000017  -0.028455  -0.008150
    33  O    0.000042   0.000037   0.003742  -0.001028  -0.000819  -0.000014
    34  H   -0.000013  -0.000017  -0.001028   0.001295   0.000294  -0.000003
    35  Cu   0.002879  -0.028455  -0.000819   0.000294   0.731825   0.001636
    36  Cl   0.000274  -0.008150  -0.000014  -0.000003   0.001636   0.084646
 Mulliken charges and spin densities:
               1          2
     1  C   -0.257246   0.002986
     2  C   -0.173420  -0.005072
     3  C   -0.400809   0.005335
     4  H    0.168473   0.000256
     5  H    0.170867   0.000113
     6  C    0.112971  -0.015225
     7  H    0.168073   0.000792
     8  H    0.201265  -0.000510
     9  N   -0.413129   0.088449
    10  H    0.161387  -0.000069
    11  H    0.187282   0.001968
    12  H    0.407183  -0.002827
    13  C    0.412138   0.002153
    14  H    0.246966   0.001207
    15  O   -0.447001  -0.001405
    16  O   -0.402645   0.000040
    17  H    0.441711  -0.000120
    18  C    0.052186  -0.006370
    19  C   -0.403178   0.000733
    20  C   -0.212257   0.002312
    21  H    0.166960  -0.000211
    22  H    0.191293   0.000531
    23  C   -0.364306  -0.012984
    24  H    0.181146   0.000023
    25  H    0.192823  -0.000084
    26  C    0.758151   0.009011
    27  N   -0.227670   0.072656
    28  H    0.166550   0.002290
    29  H    0.157584   0.000286
    30  H    0.233256   0.000132
    31  H    0.440112  -0.003276
    32  O   -0.425294   0.031593
    33  O   -0.399344  -0.000770
    34  H    0.455267   0.001313
    35  Cu  -0.047857   0.747302
    36  Cl  -0.499489   0.077444
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.082094   0.003355
     2  C    0.175249  -0.003174
     3  C   -0.031471   0.005617
     6  C    0.359938  -0.014018
     9  N   -0.005946   0.085622
    13  C    0.412138   0.002153
    15  O   -0.447001  -0.001405
    16  O    0.039066  -0.000080
    18  C    0.376320  -0.003794
    19  C   -0.044924   0.001052
    20  C    0.161712   0.002251
    23  C   -0.131050  -0.012852
    26  C    0.758151   0.009011
    27  N    0.212441   0.069379
    32  O   -0.425294   0.031593
    33  O    0.055923   0.000544
    35  Cu  -0.047857   0.747302
    36  Cl  -0.499489   0.077444
 APT charges:
               1
     1  C    0.079311
     2  C    0.354869
     3  C    0.047125
     4  H   -0.019265
     5  H   -0.023336
     6  C    0.165705
     7  H   -0.005721
     8  H   -0.023593
     9  N   -0.711971
    10  H   -0.000870
    11  H    0.013493
    12  H    0.185117
    13  C    1.603958
    14  H    0.063681
    15  O   -1.147466
    16  O   -0.988687
    17  H    0.444355
    18  C    0.355953
    19  C    0.078192
    20  C    0.080927
    21  H   -0.023600
    22  H    0.001342
    23  C    0.155456
    24  H    0.004962
    25  H   -0.009402
    26  C    1.667170
    27  N   -0.758058
    28  H   -0.011867
    29  H   -0.000808
    30  H    0.023263
    31  H    0.217910
    32  O   -1.188616
    33  O   -0.998286
    34  H    0.460987
    35  Cu   1.798430
    36  Cl  -0.890658
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.036709
     2  C    0.367492
     3  C    0.017810
     6  C    0.229387
     9  N   -0.526854
    13  C    1.603958
    15  O   -1.147466
    16  O   -0.544333
    18  C    0.343277
    19  C    0.055934
    20  C    0.076487
    23  C    0.178718
    26  C    1.667170
    27  N   -0.540148
    32  O   -1.188616
    33  O   -0.537299
    35  Cu   1.798430
    36  Cl  -0.890658
 Electronic spatial extent (au):  <R**2>=           5570.5812
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.0125    Y=             12.7855    Z=             -8.1387  Tot=             15.4526
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -39.0824   YY=           -118.5102   ZZ=           -125.6955
   XY=             -0.2667   XZ=              3.4990   YZ=              7.5859
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             55.3470   YY=            -24.0809   ZZ=            -31.2661
   XY=             -0.2667   XZ=              3.4990   YZ=              7.5859
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -49.5501  YYY=             45.6071  ZZZ=            -27.7110  XYY=             -7.2873
  XXY=              6.4439  XXZ=            -77.9149  XZZ=            -19.1854  YZZ=             32.0281
  YYZ=            -14.4961  XYZ=             -1.5945
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3066.5899 YYYY=          -1560.4447 ZZZZ=          -1156.6098 XXXY=             14.0332
 XXXZ=             15.3708 YYYX=            -19.3098 YYYZ=             35.6746 ZZZX=            -14.8323
 ZZZY=             29.2029 XXYY=           -932.2341 XXZZ=           -796.9588 YYZZ=           -478.8699
 XXYZ=             78.2205 YYXZ=              9.2104 ZZXY=             36.1345
 N-N= 2.158514291640D+03 E-N=-1.117929355287D+04  KE= 2.892774295092D+03
  Exact polarizability: 228.568   1.512 198.380   7.983  -2.068 188.399
 Approx polarizability: 194.554  -0.407 173.569   6.566  -2.759 173.049
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00293       3.28828       1.17334       1.09685
     2  C(13)             -0.00139      -1.56552      -0.55862      -0.52220
     3  C(13)              0.00238       2.67129       0.95318       0.89105
     4  H(1)               0.00016       0.70994       0.25333       0.23681
     5  H(1)              -0.00005      -0.23498      -0.08385      -0.07838
     6  C(13)             -0.00232      -2.61061      -0.93153      -0.87081
     7  H(1)               0.00023       1.02632       0.36622       0.34234
     8  H(1)              -0.00004      -0.17443      -0.06224      -0.05818
     9  N(14)              0.09079      29.33594      10.46779       9.78542
    10  H(1)               0.00003       0.14270       0.05092       0.04760
    11  H(1)               0.00043       1.91077       0.68181       0.63736
    12  H(1)              -0.00138      -6.17678      -2.20403      -2.06035
    13  C(13)              0.00003       0.03510       0.01252       0.01171
    14  H(1)               0.00035       1.55635       0.55535       0.51914
    15  O(17)             -0.00227       1.37895       0.49204       0.45997
    16  O(17)             -0.00023       0.13738       0.04902       0.04583
    17  H(1)              -0.00001      -0.04283      -0.01528      -0.01429
    18  C(13)             -0.00173      -1.94783      -0.69503      -0.64972
    19  C(13)              0.00198       2.22087       0.79246       0.74080
    20  C(13)              0.00032       0.35599       0.12703       0.11875
    21  H(1)              -0.00005      -0.23075      -0.08234      -0.07697
    22  H(1)               0.00022       0.99785       0.35606       0.33285
    23  C(13)             -0.00198      -2.22148      -0.79268      -0.74101
    24  H(1)               0.00000      -0.02160      -0.00771      -0.00721
    25  H(1)               0.00003       0.14248       0.05084       0.04753
    26  C(13)             -0.00238      -2.67681      -0.95515      -0.89289
    27  N(14)              0.06871      22.20189       7.92219       7.40575
    28  H(1)               0.00069       3.08307       1.10012       1.02840
    29  H(1)               0.00013       0.55899       0.19946       0.18646
    30  H(1)               0.00019       0.86520       0.30873       0.28860
    31  H(1)              -0.00155      -6.95044      -2.48009      -2.31842
    32  O(17)              0.07217     -43.75187     -15.61176     -14.59405
    33  O(17)              0.00580      -3.51381      -1.25381      -1.17208
    34  H(1)               0.00051       2.30060       0.82091       0.76740
    35  Cu(63)            -0.05101     -60.50270     -21.58887     -20.18153
    36  Cl(35)             0.04168      18.27594       6.52131       6.09620
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.005253     -0.001646     -0.003607
     2   Atom        0.002195      0.000945     -0.003140
     3   Atom        0.005186     -0.002466     -0.002720
     4   Atom        0.001723     -0.000817     -0.000906
     5   Atom        0.000863      0.000591     -0.001454
     6   Atom        0.009128     -0.004870     -0.004259
     7   Atom        0.002286     -0.001081     -0.001205
     8   Atom        0.001542     -0.001102     -0.000440
     9   Atom        0.084987     -0.018305     -0.066682
    10   Atom       -0.001464      0.003722     -0.002258
    11   Atom        0.001834     -0.002285      0.000451
    12   Atom       -0.002218      0.003769     -0.001551
    13   Atom        0.002119     -0.003479      0.001360
    14   Atom        0.009111     -0.003716     -0.005395
    15   Atom       -0.002705     -0.004796      0.007501
    16   Atom        0.000883     -0.001053      0.000170
    17   Atom        0.001071     -0.001030     -0.000040
    18   Atom       -0.001551      0.007120     -0.005570
    19   Atom        0.002174      0.000801     -0.002975
    20   Atom        0.004354     -0.001826     -0.002528
    21   Atom        0.000222      0.000691     -0.000913
    22   Atom        0.000406      0.000767     -0.001173
    23   Atom        0.006740     -0.002064     -0.004676
    24   Atom        0.002018     -0.000926     -0.001092
    25   Atom        0.003421     -0.001454     -0.001967
    26   Atom        0.009428      0.000859     -0.010287
    27   Atom        0.012310      0.001751     -0.014061
    28   Atom       -0.001894      0.005535     -0.003641
    29   Atom       -0.002654      0.006004     -0.003350
    30   Atom        0.001950     -0.002739      0.000789
    31   Atom       -0.006645     -0.005695      0.012340
    32   Atom        0.069865      0.014164     -0.084029
    33   Atom        0.009132     -0.002684     -0.006448
    34   Atom        0.002281     -0.001098     -0.001184
    35   Atom        1.518306      0.300054     -1.818360
    36   Atom       -0.148600     -0.054171      0.202771
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004162     -0.000218      0.000200
     2   Atom        0.007033      0.004016      0.003535
     3   Atom        0.002647     -0.002337     -0.000623
     4   Atom        0.001318      0.000872      0.000206
     5   Atom        0.002008     -0.000064     -0.000171
     6   Atom        0.000054     -0.005198      0.000374
     7   Atom        0.000231     -0.000725     -0.000080
     8   Atom        0.001370     -0.001863     -0.000893
     9   Atom        0.111196     -0.062368     -0.039778
    10   Atom        0.003840      0.001304      0.003151
    11   Atom        0.004019      0.005222      0.002877
    12   Atom        0.008666     -0.003218     -0.015475
    13   Atom       -0.001993     -0.006533      0.002338
    14   Atom       -0.002891     -0.000530     -0.000295
    15   Atom       -0.002631     -0.007450      0.006243
    16   Atom       -0.000863     -0.002317      0.000896
    17   Atom       -0.000552     -0.001637      0.000419
    18   Atom       -0.006503      0.000794     -0.000820
    19   Atom       -0.004279      0.000631     -0.000646
    20   Atom       -0.002128      0.000294     -0.000370
    21   Atom       -0.002019      0.001038     -0.001150
    22   Atom       -0.001837     -0.000077      0.000194
    23   Atom        0.000671      0.005761     -0.001671
    24   Atom       -0.000978      0.000759     -0.000229
    25   Atom       -0.001859     -0.000863      0.000149
    26   Atom        0.001614      0.009072     -0.006111
    27   Atom       -0.085577      0.076777     -0.072884
    28   Atom       -0.005803     -0.001813      0.003989
    29   Atom       -0.001798      0.000663     -0.001613
    30   Atom       -0.000126      0.004601     -0.000444
    31   Atom       -0.004370      0.001905     -0.012653
    32   Atom        0.131544      0.004461      0.014884
    33   Atom        0.003661      0.003453     -0.001307
    34   Atom        0.001050      0.001124      0.000143
    35   Atom        1.397462      1.431330     -2.390519
    36   Atom       -0.106379      0.169474     -0.260871
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0039    -0.520    -0.186    -0.174  0.3054 -0.6328  0.7116
     1 C(13)  Bbb    -0.0033    -0.447    -0.160    -0.149 -0.2959  0.6472  0.7025
              Bcc     0.0072     0.968     0.345     0.323  0.9051  0.4251 -0.0104
 
              Baa    -0.0055    -0.741    -0.264    -0.247  0.7220 -0.6347 -0.2756
     2 C(13)  Bbb    -0.0052    -0.695    -0.248    -0.232 -0.0557 -0.4504  0.8911
              Bcc     0.0107     1.436     0.512     0.479  0.6897  0.6280  0.3605
 
              Baa    -0.0034    -0.459    -0.164    -0.153  0.3696 -0.5241  0.7673
     3 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.0885  0.8021  0.5905
              Bcc     0.0066     0.891     0.318     0.297  0.9250  0.2861 -0.2501
 
              Baa    -0.0014    -0.772    -0.275    -0.257 -0.4442  0.7943  0.4145
     4 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.190 -0.0458 -0.4821  0.8749
              Bcc     0.0025     1.340     0.478     0.447  0.8948  0.3696  0.2505
 
              Baa    -0.0015    -0.796    -0.284    -0.266 -0.2229  0.2911  0.9304
     5 H(1)   Bbb    -0.0013    -0.669    -0.239    -0.223 -0.6466  0.6701 -0.3646
              Bcc     0.0027     1.465     0.523     0.489  0.7296  0.6828 -0.0389
 
              Baa    -0.0061    -0.825    -0.294    -0.275  0.3102 -0.2794  0.9087
     6 C(13)  Bbb    -0.0048    -0.639    -0.228    -0.213  0.0946  0.9602  0.2629
              Bcc     0.0109     1.464     0.522     0.488  0.9460 -0.0044 -0.3243
 
              Baa    -0.0014    -0.723    -0.258    -0.241  0.1859  0.1290  0.9741
     7 H(1)   Bbb    -0.0011    -0.583    -0.208    -0.195 -0.0921  0.9893 -0.1135
              Bcc     0.0024     1.306     0.466     0.436  0.9782  0.0686 -0.1958
 
              Baa    -0.0017    -0.924    -0.330    -0.308 -0.1244  0.8910  0.4367
     8 H(1)   Bbb    -0.0015    -0.822    -0.293    -0.274  0.5859 -0.2892  0.7570
              Bcc     0.0033     1.746     0.623     0.582  0.8007  0.3501 -0.4861
 
              Baa    -0.0893    -3.443    -1.228    -1.148 -0.5539  0.8298 -0.0679
     9 N(14)  Bbb    -0.0890    -3.433    -1.225    -1.145  0.2049  0.2149  0.9549
              Bcc     0.1783     6.876     2.454     2.294  0.8070  0.5150 -0.2891
 
              Baa    -0.0038    -2.033    -0.726    -0.678  0.5156 -0.5408  0.6646
    10 H(1)   Bbb    -0.0032    -1.705    -0.609    -0.569  0.7405 -0.1089 -0.6632
              Bcc     0.0070     3.739     1.334     1.247  0.4311  0.8341  0.3443
 
              Baa    -0.0048    -2.558    -0.913    -0.853 -0.6160  0.7634  0.1945
    11 H(1)   Bbb    -0.0038    -2.046    -0.730    -0.683 -0.3695 -0.4981  0.7845
              Bcc     0.0086     4.604     1.643     1.536  0.6957  0.4114  0.5889
 
              Baa    -0.0155    -8.263    -2.948    -2.756 -0.2742  0.6744  0.6856
    12 H(1)   Bbb    -0.0047    -2.529    -0.903    -0.844  0.8896 -0.0929  0.4471
              Bcc     0.0202    10.792     3.851     3.600  0.3652  0.7325 -0.5745
 
              Baa    -0.0049    -0.664    -0.237    -0.222  0.5602 -0.3968  0.7271
    13 C(13)  Bbb    -0.0041    -0.548    -0.195    -0.183  0.4387  0.8867  0.1459
              Bcc     0.0090     1.212     0.432     0.404  0.7026 -0.2373 -0.6708
 
              Baa    -0.0055    -2.956    -1.055    -0.986  0.0938  0.3017  0.9488
    14 H(1)   Bbb    -0.0042    -2.244    -0.801    -0.748  0.1895  0.9302 -0.3145
              Bcc     0.0097     5.200     1.855     1.735  0.9774 -0.2093 -0.0301
 
              Baa    -0.0076     0.547     0.195     0.183 -0.3163  0.8108 -0.4925
    15 O(17)  Bbb    -0.0063     0.457     0.163     0.152  0.8457  0.4763  0.2409
              Bcc     0.0139    -1.004    -0.358    -0.335 -0.4299  0.3403  0.8363
 
              Baa    -0.0018     0.134     0.048     0.045  0.5817 -0.2432  0.7762
    16 O(17)  Bbb    -0.0014     0.100     0.036     0.033  0.3690  0.9293  0.0146
              Bcc     0.0032    -0.234    -0.083    -0.078  0.7248 -0.2780 -0.6303
 
              Baa    -0.0012    -0.651    -0.232    -0.217  0.4881 -0.3477  0.8005
    17 H(1)   Bbb    -0.0012    -0.621    -0.222    -0.207  0.3580  0.9163  0.1797
              Bcc     0.0024     1.272     0.454     0.424  0.7960 -0.1989 -0.5717
 
              Baa    -0.0058    -0.775    -0.277    -0.259 -0.3704 -0.1283  0.9200
    18 C(13)  Bbb    -0.0049    -0.657    -0.235    -0.219  0.8000  0.4592  0.3862
              Bcc     0.0107     1.432     0.511     0.478 -0.4720  0.8790 -0.0674
 
              Baa    -0.0031    -0.415    -0.148    -0.138  0.1326  0.3023  0.9440
    19 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.6403  0.7008 -0.3144
              Bcc     0.0059     0.793     0.283     0.265  0.7566 -0.6461  0.1006
 
              Baa    -0.0028    -0.374    -0.133    -0.125  0.1623  0.6472  0.7449
    20 C(13)  Bbb    -0.0023    -0.302    -0.108    -0.101  0.2557  0.7015 -0.6652
              Bcc     0.0050     0.676     0.241     0.225  0.9530 -0.2984  0.0516
 
              Baa    -0.0016    -0.842    -0.300    -0.281  0.7743  0.6163 -0.1437
    21 H(1)   Bbb    -0.0015    -0.806    -0.288    -0.269 -0.1225  0.3687  0.9215
              Bcc     0.0031     1.648     0.588     0.550 -0.6209  0.6959 -0.3609
 
              Baa    -0.0013    -0.696    -0.248    -0.232  0.6153  0.5944 -0.5178
    22 H(1)   Bbb    -0.0011    -0.608    -0.217    -0.203  0.4156  0.3136  0.8538
              Bcc     0.0024     1.304     0.465     0.435 -0.6698  0.7405  0.0541
 
              Baa    -0.0077    -1.028    -0.367    -0.343 -0.3659  0.3064  0.8788
    23 C(13)  Bbb    -0.0015    -0.199    -0.071    -0.066  0.1199  0.9519 -0.2820
              Bcc     0.0091     1.227     0.438     0.409  0.9229 -0.0022  0.3850
 
              Baa    -0.0013    -0.676    -0.241    -0.226 -0.2092  0.0551  0.9763
    24 H(1)   Bbb    -0.0012    -0.652    -0.233    -0.217  0.2874  0.9578  0.0075
              Bcc     0.0025     1.328     0.474     0.443  0.9347 -0.2822  0.2163
 
              Baa    -0.0022    -1.184    -0.423    -0.395  0.3160  0.6295  0.7098
    25 H(1)   Bbb    -0.0020    -1.041    -0.372    -0.347  0.1350  0.7107 -0.6904
              Bcc     0.0042     2.225     0.794     0.742  0.9391 -0.3140 -0.1396
 
              Baa    -0.0161    -2.167    -0.773    -0.723 -0.3329  0.3467  0.8769
    26 C(13)  Bbb     0.0031     0.420     0.150     0.140  0.1895  0.9356 -0.2980
              Bcc     0.0130     1.747     0.623     0.583  0.9237 -0.0670  0.3772
 
              Baa    -0.0795    -3.065    -1.094    -1.022  0.0090  0.6731  0.7395
    27 N(14)  Bbb    -0.0785    -3.026    -1.080    -1.009  0.7848  0.4536 -0.4223
              Bcc     0.1579     6.091     2.173     2.032  0.6197 -0.5842  0.5242
 
              Baa    -0.0054    -2.860    -1.020    -0.954 -0.5419 -0.5280  0.6539
    28 H(1)   Bbb    -0.0047    -2.529    -0.903    -0.844  0.7087  0.1311  0.6932
              Bcc     0.0101     5.389     1.923     1.798 -0.4517  0.8390  0.3032
 
              Baa    -0.0038    -2.019    -0.720    -0.674 -0.4157  0.0731  0.9066
    29 H(1)   Bbb    -0.0029    -1.532    -0.547    -0.511  0.8876  0.2501  0.3868
              Bcc     0.0067     3.551     1.267     1.185 -0.1985  0.9655 -0.1688
 
              Baa    -0.0034    -1.798    -0.642    -0.600 -0.6010  0.3764  0.7051
    30 H(1)   Bbb    -0.0027    -1.416    -0.505    -0.472  0.2802  0.9254 -0.2551
              Bcc     0.0060     3.214     1.147     1.072  0.7485 -0.0443  0.6616
 
              Baa    -0.0136    -7.258    -2.590    -2.421  0.4180  0.8282  0.3733
    31 H(1)   Bbb    -0.0058    -3.088    -1.102    -1.030  0.8973 -0.3122 -0.3122
              Bcc     0.0194    10.346     3.692     3.451  0.1420 -0.4654  0.8736
 
              Baa    -0.0981     7.100     2.534     2.368 -0.5083  0.6676 -0.5440
    32 O(17)  Bbb    -0.0790     5.715     2.039     1.906 -0.3756  0.3966  0.8376
              Bcc     0.1771   -12.815    -4.573    -4.275  0.7749  0.6301  0.0492
 
              Baa    -0.0081     0.583     0.208     0.194 -0.2609  0.3927  0.8819
    33 O(17)  Bbb    -0.0026     0.191     0.068     0.064 -0.1471  0.8867 -0.4383
              Bcc     0.0107    -0.774    -0.276    -0.258  0.9541  0.2441  0.1735
 
              Baa    -0.0016    -0.862    -0.308    -0.288 -0.3632  0.5231  0.7710
    34 H(1)   Bbb    -0.0013    -0.679    -0.242    -0.227 -0.0572  0.8134 -0.5788
              Bcc     0.0029     1.542     0.550     0.514  0.9300  0.2543  0.2655
 
              Baa    -4.0662  -575.705  -205.426  -192.034 -0.3327  0.5326  0.7782
    35 Cu(63) Bbb     1.6253   230.109    82.109    76.756  0.4979 -0.6016  0.6246
              Bcc     2.4410   345.596   123.317   115.278  0.8008  0.5953 -0.0650
 
              Baa    -0.2178   -11.398    -4.067    -3.802  0.8179  0.5747  0.0269
    36 Cl(35) Bbb    -0.2161   -11.308    -4.035    -3.772 -0.4748  0.6479  0.5957
              Bcc     0.4338    22.706     8.102     7.574  0.3249 -0.5000  0.8028
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Apr  7 04:24:54 2022, MaxMem=  1073741824 cpu:         9.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Thu Apr  7 04:26:18 2022, MaxMem=  1073741824 cpu:       250.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr  7 04:26:18 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr  7 04:57:27 2022, MaxMem=  1073741824 cpu:      6232.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.18521653D+00 5.03021138D+00-3.20201488D+00
 Polarizability= 2.28567966D+02 1.51189781D+00 1.98379840D+02
                 7.98333941D+00-2.06788423D+00 1.88399135D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -30.5528   -1.9396   -0.0059   -0.0041    0.0016   14.0146
 Low frequencies ---   18.3938   42.9653   48.9054
 ******    1 imaginary frequencies (negative Signs) ****** 
 Diagonal vibrational polarizability:
      192.6462655     217.4781446     320.4372222
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --    -20.7225                41.3495                47.1894
 Red. masses --      5.8655                 4.4910                 3.8407
 Frc consts  --      0.0015                 0.0045                 0.0050
 IR Inten    --      2.3680                 5.2253                 4.8374
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.09    -0.10   0.12  -0.01     0.00  -0.03   0.03
     2   6    -0.02  -0.04   0.08    -0.10   0.07  -0.04     0.01  -0.04   0.05
     3   6    -0.01   0.06   0.04    -0.02   0.07   0.04    -0.04   0.02  -0.02
     4   1    -0.02  -0.03   0.08    -0.11   0.20   0.01     0.01  -0.06   0.00
     5   1    -0.03   0.02   0.14    -0.15   0.11  -0.07    -0.01  -0.01   0.07
     6   6     0.00   0.03   0.01     0.01   0.03   0.04    -0.03   0.01  -0.02
     7   1    -0.01   0.07   0.02     0.00   0.10   0.11    -0.03   0.03  -0.07
     8   1    -0.02   0.10   0.07     0.01   0.02   0.01    -0.07   0.06   0.01
     9   7    -0.01   0.00   0.04    -0.04   0.01  -0.03    -0.02  -0.01   0.04
    10   1    -0.03  -0.05   0.11    -0.14   0.05  -0.07     0.01  -0.05   0.08
    11   1    -0.01  -0.07   0.05    -0.09   0.09  -0.02     0.02  -0.06   0.03
    12   1    -0.02   0.02   0.07    -0.03  -0.02  -0.06    -0.04   0.01   0.07
    13   6     0.01   0.08  -0.03     0.08  -0.04   0.06    -0.05   0.06  -0.05
    14   1     0.01   0.00  -0.03     0.01   0.07   0.08     0.00  -0.02  -0.06
    15   8     0.02   0.07  -0.05     0.09  -0.08   0.03    -0.05   0.05  -0.02
    16   8     0.02   0.12  -0.05     0.13  -0.06   0.12    -0.08   0.13  -0.11
    17   1     0.02   0.12  -0.03     0.12  -0.01   0.14    -0.07   0.13  -0.12
    18   6     0.02  -0.02  -0.11     0.10   0.02  -0.09     0.14   0.03  -0.22
    19   6     0.05   0.02  -0.22     0.07   0.04   0.08     0.09   0.00  -0.07
    20   6    -0.01   0.05  -0.19     0.05   0.06   0.22     0.10   0.01   0.14
    21   1     0.13  -0.04  -0.25    -0.06   0.01   0.08    -0.04  -0.09  -0.10
    22   1     0.04   0.07  -0.29     0.18   0.08   0.12     0.18   0.07  -0.08
    23   6     0.01  -0.05  -0.02    -0.06   0.03   0.07     0.00  -0.01   0.02
    24   1     0.04   0.05  -0.27    -0.04   0.08   0.36     0.01  -0.02   0.31
    25   1    -0.11   0.13  -0.18     0.20   0.08   0.25     0.28   0.08   0.19
    26   6    -0.05   0.02   0.14    -0.05   0.01   0.02     0.01  -0.03  -0.02
    27   7     0.01  -0.05  -0.03    -0.02  -0.03  -0.05     0.04  -0.06  -0.06
    28   1    -0.05   0.03  -0.10     0.24   0.08  -0.10     0.27   0.19  -0.22
    29   1     0.07  -0.06  -0.10     0.07  -0.02  -0.23     0.09  -0.03  -0.41
    30   1     0.06  -0.19  -0.01    -0.19   0.09   0.08    -0.10   0.04   0.04
    31   1     0.02  -0.11  -0.04    -0.06  -0.09  -0.08     0.05  -0.21  -0.08
    32   8    -0.03   0.01   0.10    -0.02  -0.03  -0.06    -0.01  -0.03   0.01
    33   8    -0.11   0.09   0.30    -0.08   0.04   0.07     0.03  -0.05  -0.08
    34   1    -0.15   0.11   0.37    -0.10   0.07   0.13     0.05  -0.07  -0.12
    35  29     0.00  -0.03   0.01    -0.01  -0.04  -0.07    -0.01  -0.03   0.04
    36  17     0.05  -0.11  -0.07    -0.01  -0.04  -0.07    -0.04   0.03   0.09
                      4                      5                      6
                      A                      A                      A
 Frequencies --     59.5120                68.7640                80.7816
 Red. masses --      7.2153                 5.8481                 3.5283
 Frc consts  --      0.0151                 0.0163                 0.0136
 IR Inten    --      3.3240                21.9610                 5.8657
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.16  -0.16     0.04  -0.09   0.07     0.10  -0.16   0.16
     2   6     0.02   0.05   0.00     0.00  -0.01   0.00    -0.01   0.06   0.01
     3   6    -0.07   0.08  -0.09     0.04  -0.10   0.08    -0.01   0.00   0.02
     4   1     0.03   0.33  -0.22    -0.01  -0.14   0.11     0.00  -0.48   0.20
     5   1    -0.23   0.14  -0.27     0.12  -0.10   0.08     0.38  -0.12   0.36
     6   6    -0.03   0.04   0.02    -0.02  -0.04   0.01    -0.01   0.02   0.02
     7   1    -0.05   0.11  -0.08     0.01  -0.15   0.13    -0.01  -0.01  -0.13
     8   1    -0.12   0.00  -0.13     0.12  -0.10   0.07    -0.10   0.12   0.09
     9   7    -0.03   0.02   0.06     0.00   0.00  -0.02     0.00   0.06  -0.01
    10   1    -0.03   0.00   0.09     0.03   0.03  -0.05     0.08   0.14  -0.14
    11   1     0.16   0.03  -0.01    -0.08   0.02   0.01    -0.19   0.13   0.06
    12   1    -0.07   0.01   0.06     0.02   0.00  -0.03     0.03   0.06  -0.02
    13   6    -0.07  -0.03   0.08     0.00   0.03  -0.05    -0.04  -0.03   0.07
    14   1     0.04   0.08   0.03    -0.09  -0.07   0.00    -0.03   0.04   0.05
    15   8    -0.07  -0.03   0.12    -0.03   0.28  -0.26    -0.03  -0.13   0.18
    16   8    -0.09  -0.10   0.10     0.06  -0.18   0.13    -0.08   0.02   0.00
    17   1    -0.08  -0.08   0.06     0.09  -0.37   0.29    -0.08   0.10  -0.09
    18   6     0.04   0.05  -0.05    -0.04   0.06  -0.12    -0.03   0.03  -0.08
    19   6     0.04   0.03  -0.08    -0.08  -0.02  -0.03    -0.05  -0.01  -0.02
    20   6     0.04   0.03  -0.04    -0.02  -0.05   0.11    -0.02  -0.02   0.05
    21   1     0.05  -0.01  -0.10    -0.18  -0.10  -0.05    -0.11  -0.04  -0.03
    22   1     0.03   0.06  -0.12    -0.05   0.00  -0.05    -0.04   0.00  -0.02
    23   6     0.05   0.03  -0.03    -0.04  -0.02   0.04    -0.03  -0.01   0.01
    24   1     0.04   0.01  -0.03    -0.07  -0.11   0.21    -0.05  -0.05   0.11
    25   1     0.05   0.06  -0.03     0.10   0.00   0.14     0.05   0.00   0.07
    26   6     0.01   0.03  -0.04     0.01  -0.03   0.03     0.01  -0.01   0.00
    27   7     0.04   0.01   0.03    -0.04   0.00  -0.01    -0.03   0.01  -0.04
    28   1     0.02   0.11  -0.04     0.05   0.17  -0.12     0.02   0.08  -0.08
    29   1     0.04   0.03  -0.08    -0.09   0.04  -0.24    -0.06   0.03  -0.14
    30   1     0.08   0.06  -0.03    -0.10   0.00   0.05    -0.07   0.00   0.01
    31   1     0.09  -0.03   0.04    -0.04  -0.08  -0.02    -0.05  -0.02  -0.05
    32   8    -0.07   0.07   0.13     0.02   0.02   0.06     0.01   0.02   0.01
    33   8     0.06  -0.02  -0.22     0.05  -0.08   0.00     0.03  -0.04   0.00
    34   1     0.14  -0.07  -0.37     0.05  -0.13  -0.03     0.02  -0.06   0.00
    35  29    -0.02   0.01   0.10    -0.02   0.07   0.03     0.00   0.04  -0.04
    36  17     0.12  -0.19  -0.12     0.05  -0.01  -0.07     0.07   0.00  -0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --    101.1494               109.6562               127.3848
 Red. masses --      7.6895                 2.8302                 4.8075
 Frc consts  --      0.0464                 0.0201                 0.0460
 IR Inten    --      6.8909                 0.8579                 9.7488
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.08   0.06     0.01  -0.06   0.08    -0.07   0.03   0.01
     2   6    -0.14  -0.02  -0.10    -0.06   0.05  -0.02    -0.06   0.02   0.01
     3   6    -0.01  -0.03   0.03    -0.11   0.14  -0.11     0.05  -0.15   0.18
     4   1    -0.16  -0.20   0.13    -0.06  -0.38   0.07    -0.08   0.25   0.07
     5   1     0.06  -0.07   0.14     0.21  -0.01   0.31    -0.15  -0.02  -0.17
     6   6     0.01  -0.06  -0.05    -0.02   0.06  -0.04    -0.06  -0.03   0.07
     7   1     0.00   0.00   0.04    -0.06   0.21  -0.34    -0.01  -0.25   0.43
     8   1     0.01   0.01   0.05    -0.32   0.27  -0.02     0.31  -0.26   0.10
     9   7    -0.04  -0.08  -0.12    -0.04   0.01  -0.01    -0.04   0.03   0.00
    10   1    -0.15   0.01  -0.24    -0.03   0.10  -0.14    -0.06   0.02   0.02
    11   1    -0.26   0.05  -0.06    -0.17   0.12   0.03    -0.06   0.01   0.00
    12   1    -0.04  -0.12  -0.16    -0.08  -0.01  -0.01     0.00   0.02  -0.03
    13   6     0.13  -0.06  -0.11    -0.02   0.01  -0.01    -0.08   0.03   0.03
    14   1    -0.02  -0.06  -0.04     0.07   0.08  -0.04    -0.19  -0.07   0.07
    15   8     0.17  -0.20  -0.14    -0.03   0.07  -0.06    -0.09   0.07   0.03
    16   8     0.22   0.13  -0.13     0.00  -0.11   0.08    -0.11   0.04   0.00
    17   1     0.18   0.24  -0.08     0.00  -0.13   0.08    -0.10  -0.02   0.02
    18   6     0.00   0.00   0.04     0.06  -0.06   0.07     0.08  -0.10   0.05
    19   6     0.01   0.03   0.03     0.09   0.01   0.03     0.11  -0.01   0.05
    20   6    -0.01   0.04   0.00     0.03   0.03  -0.05     0.04   0.02  -0.04
    21   1     0.03   0.04   0.03     0.14   0.05   0.04     0.14   0.06   0.08
    22   1     0.01   0.02   0.03     0.09  -0.01   0.05     0.13  -0.03   0.09
    23   6    -0.02   0.02   0.01     0.03   0.00  -0.02     0.01  -0.02  -0.04
    24   1     0.00   0.05  -0.01     0.06   0.08  -0.10     0.06   0.09  -0.08
    25   1    -0.03   0.03   0.00    -0.03   0.00  -0.07    -0.02  -0.02  -0.06
    26   6    -0.05   0.04   0.05    -0.01   0.00  -0.02    -0.03  -0.01  -0.01
    27   7    -0.01   0.00   0.03     0.04  -0.03   0.01     0.02  -0.06  -0.04
    28   1    -0.02  -0.01   0.04     0.02  -0.12   0.07     0.06  -0.18   0.05
    29   1     0.01   0.00   0.05     0.10  -0.06   0.13     0.12  -0.10   0.11
    30   1     0.00   0.03   0.01     0.06   0.00  -0.02     0.01  -0.02  -0.03
    31   1    -0.01   0.01   0.03     0.04   0.00   0.02     0.01  -0.02  -0.04
    32   8    -0.15   0.13   0.27    -0.03  -0.02  -0.01    -0.06   0.00   0.05
    33   8     0.01  -0.03  -0.13    -0.03   0.03  -0.03    -0.03   0.00  -0.04
    34   1     0.10  -0.11  -0.33    -0.01   0.05  -0.04     0.00   0.00  -0.09
    35  29    -0.06   0.02   0.07     0.00  -0.05   0.00    -0.01  -0.04  -0.05
    36  17     0.07   0.03   0.00     0.04   0.04   0.03     0.17   0.12  -0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    145.3839               150.3184               166.1204
 Red. masses --      6.8577                 3.4875                 7.5978
 Frc consts  --      0.0854                 0.0464                 0.1235
 IR Inten    --     17.3577                 7.1463                 8.7261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13   0.03  -0.03     0.01  -0.01  -0.03    -0.22   0.00   0.08
     2   6     0.09   0.15  -0.07    -0.10   0.22  -0.17    -0.22  -0.06   0.01
     3   6     0.08   0.00  -0.01     0.02  -0.10   0.05    -0.11   0.01   0.08
     4   1     0.09  -0.04  -0.01    -0.12  -0.09   0.07    -0.25   0.05   0.11
     5   1     0.24   0.01  -0.04     0.21  -0.05  -0.06    -0.26   0.01   0.08
     6   6     0.05   0.05   0.02    -0.04  -0.03   0.03    -0.10  -0.02  -0.02
     7   1     0.06  -0.04  -0.01    -0.01  -0.15   0.14    -0.10   0.03   0.14
     8   1     0.10  -0.02  -0.02     0.10  -0.15   0.02    -0.05   0.02   0.08
     9   7     0.06   0.10  -0.01    -0.04   0.04  -0.07    -0.12  -0.04  -0.06
    10   1     0.14   0.21  -0.17    -0.05   0.31  -0.46    -0.27  -0.09   0.02
    11   1     0.02   0.24  -0.01    -0.27   0.43  -0.03    -0.25  -0.10  -0.02
    12   1     0.07   0.06  -0.05    -0.06  -0.08  -0.17    -0.10  -0.02  -0.06
    13   6     0.01   0.06   0.03    -0.02   0.01   0.00    -0.08  -0.04  -0.03
    14   1     0.02   0.06   0.04    -0.12  -0.02   0.06    -0.13  -0.03  -0.02
    15   8     0.00   0.11   0.05    -0.02   0.01  -0.02    -0.08  -0.04  -0.03
    16   8    -0.03   0.03   0.01    -0.02   0.07  -0.03    -0.09  -0.06  -0.01
    17   1    -0.01  -0.01   0.00    -0.02   0.05   0.00    -0.09  -0.06  -0.02
    18   6     0.10  -0.17   0.05     0.02   0.01   0.02     0.03   0.06   0.00
    19   6     0.11  -0.07   0.11     0.04   0.01  -0.03     0.01   0.02   0.05
    20   6     0.04  -0.04  -0.01     0.03   0.01  -0.02     0.06  -0.01  -0.02
    21   1     0.12   0.04   0.16     0.07  -0.02  -0.05    -0.03   0.09   0.08
    22   1     0.16  -0.12   0.20     0.01   0.03  -0.07    -0.01  -0.05   0.11
    23   6     0.00  -0.08  -0.04     0.04   0.00   0.02     0.10   0.03  -0.02
    24   1     0.06   0.05  -0.04     0.04   0.00  -0.03     0.08  -0.03  -0.06
    25   1    -0.01  -0.10  -0.03     0.02   0.03  -0.02     0.03  -0.06  -0.04
    26   6    -0.04  -0.03   0.07     0.04  -0.02  -0.02     0.17   0.07   0.06
    27   7     0.02  -0.11  -0.09     0.04   0.00   0.05     0.07   0.10  -0.07
    28   1     0.11  -0.29   0.04    -0.01   0.04   0.03     0.06   0.01   0.00
    29   1     0.13  -0.16   0.11     0.03   0.01   0.02    -0.01   0.11   0.02
    30   1    -0.03  -0.11  -0.03     0.07   0.01   0.01     0.09  -0.03  -0.01
    31   1    -0.02  -0.06  -0.10     0.06  -0.01   0.06     0.02   0.16  -0.07
    32   8    -0.12   0.09   0.26     0.07  -0.08  -0.12     0.17   0.17   0.14
    33   8     0.00  -0.09   0.00     0.00   0.03   0.02     0.25  -0.03   0.09
    34   1     0.07  -0.19  -0.17    -0.03   0.08   0.11     0.23  -0.14   0.04
    35  29     0.00   0.03  -0.05     0.00   0.00   0.07     0.08   0.01  -0.08
    36  17    -0.21  -0.06  -0.05    -0.03  -0.08   0.02    -0.08  -0.07   0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    181.5039               209.9567               242.8034
 Red. masses --      7.8278                 3.3040                 4.7647
 Frc consts  --      0.1519                 0.0858                 0.1655
 IR Inten    --     30.6535                 3.7005                27.9015
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.03   0.00     0.01   0.00  -0.02     0.08  -0.06  -0.11
     2   6     0.01  -0.12   0.09     0.01   0.03  -0.01     0.09   0.05   0.02
     3   6    -0.09  -0.01  -0.03    -0.01  -0.01  -0.01    -0.10  -0.09  -0.09
     4   1     0.02   0.02  -0.06     0.01  -0.02  -0.02     0.13  -0.11  -0.17
     5   1    -0.15  -0.02   0.00     0.04  -0.01  -0.02     0.13  -0.07  -0.13
     6   6    -0.10   0.01  -0.03     0.01  -0.02   0.02    -0.09  -0.04   0.09
     7   1    -0.09  -0.03  -0.04     0.00   0.00  -0.03    -0.10  -0.10  -0.20
     8   1    -0.08   0.01  -0.01    -0.04  -0.02  -0.02    -0.24  -0.13  -0.10
     9   7    -0.06   0.04   0.01     0.00  -0.02   0.03    -0.04   0.01   0.11
    10   1     0.02  -0.16   0.29     0.01   0.04  -0.06     0.15   0.09   0.00
    11   1     0.09  -0.28  -0.02     0.00   0.08   0.02     0.13   0.11   0.06
    12   1     0.00   0.13   0.07    -0.02  -0.05   0.01    -0.05  -0.01   0.10
    13   6    -0.04  -0.04  -0.03     0.00   0.00   0.01    -0.03   0.01   0.06
    14   1    -0.11   0.01  -0.03     0.02  -0.02   0.02    -0.07  -0.02   0.10
    15   8    -0.01  -0.16  -0.06     0.00   0.02  -0.01    -0.01  -0.02  -0.08
    16   8     0.05   0.00   0.03     0.01   0.02   0.00     0.10   0.15   0.11
    17   1     0.02   0.11   0.05     0.01   0.00   0.02     0.07   0.17   0.25
    18   6     0.15  -0.13   0.04     0.00   0.01  -0.11     0.02  -0.01  -0.01
    19   6     0.16  -0.06   0.10    -0.10  -0.07   0.18     0.03   0.09   0.04
    20   6     0.11  -0.05  -0.04     0.00  -0.13  -0.03    -0.07   0.12  -0.06
    21   1     0.16   0.05   0.15    -0.31   0.17   0.29     0.04   0.19   0.08
    22   1     0.19  -0.13   0.19    -0.05  -0.27   0.43     0.08   0.06   0.12
    23   6     0.08  -0.07  -0.06     0.04   0.00  -0.16    -0.10   0.04  -0.01
    24   1     0.13   0.04  -0.08     0.00  -0.10  -0.04    -0.02   0.21  -0.15
    25   1     0.05  -0.12  -0.07     0.00  -0.30  -0.07    -0.19   0.11  -0.08
    26   6     0.06  -0.07  -0.03     0.01   0.05  -0.07     0.01   0.02   0.01
    27   7     0.08  -0.08  -0.07     0.02   0.02  -0.14    -0.07   0.01  -0.08
    28   1     0.16  -0.21   0.04     0.22   0.05  -0.14     0.04  -0.07  -0.02
    29   1     0.16  -0.12   0.08    -0.14   0.08  -0.26     0.05  -0.03   0.01
    30   1     0.07  -0.08  -0.06     0.02   0.00  -0.15    -0.12  -0.02   0.00
    31   1     0.09  -0.06  -0.06     0.05   0.01  -0.12    -0.11   0.02  -0.09
    32   8     0.10  -0.09  -0.12    -0.03   0.06   0.00     0.08   0.09  -0.05
    33   8     0.01  -0.01   0.11    -0.07   0.14   0.05     0.13  -0.14   0.04
    34   1    -0.03   0.00   0.19    -0.02   0.13  -0.02     0.02  -0.23   0.12
    35  29    -0.09   0.17   0.08     0.00  -0.01   0.03    -0.04  -0.03  -0.03
    36  17    -0.03   0.05  -0.13     0.04  -0.03   0.05     0.05  -0.03   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    253.1136               269.0859               290.7100
 Red. masses --      4.9165                 6.1394                 3.1147
 Frc consts  --      0.1856                 0.2619                 0.1551
 IR Inten    --      1.5695                33.2984                 7.0029
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.04   0.07     0.03  -0.03   0.00     0.05   0.01   0.03
     2   6    -0.05  -0.03  -0.02     0.05  -0.01   0.05     0.04   0.00   0.00
     3   6     0.08   0.07   0.05    -0.02  -0.06   0.02     0.09   0.01   0.04
     4   1    -0.08   0.07   0.11     0.06   0.00  -0.01     0.04   0.04   0.05
     5   1    -0.07   0.05   0.09     0.01  -0.04  -0.03     0.04   0.01   0.02
     6   6     0.09   0.02  -0.06    -0.18   0.14  -0.10    -0.03   0.12  -0.10
     7   1     0.09   0.08   0.12    -0.12  -0.24   0.15     0.02  -0.11   0.17
     8   1     0.16   0.09   0.06     0.21  -0.05   0.01     0.30   0.03   0.04
     9   7     0.04  -0.02  -0.07    -0.08   0.22  -0.06    -0.01   0.12  -0.06
    10   1    -0.10  -0.06  -0.02     0.13   0.00   0.27     0.08   0.00   0.11
    11   1    -0.08  -0.06  -0.03     0.07  -0.20  -0.07     0.04  -0.10  -0.06
    12   1     0.03  -0.03  -0.07    -0.05   0.34   0.03    -0.03   0.18   0.00
    13   6     0.04  -0.01  -0.05    -0.09   0.04  -0.07    -0.02   0.04  -0.06
    14   1     0.08   0.01  -0.07    -0.30   0.12  -0.08    -0.09   0.09  -0.11
    15   8     0.02   0.03   0.06    -0.05  -0.15  -0.12     0.00  -0.06   0.00
    16   8    -0.07  -0.11  -0.10     0.07   0.01   0.12     0.01  -0.06   0.02
    17   1    -0.04  -0.14  -0.20     0.01   0.22   0.14    -0.01   0.06  -0.06
    18   6     0.04  -0.09  -0.04    -0.03  -0.06   0.01     0.03   0.10  -0.07
    19   6     0.05   0.08   0.08    -0.01  -0.04  -0.04    -0.03   0.05   0.09
    20   6    -0.11   0.13  -0.07    -0.02  -0.02   0.05    -0.03   0.03  -0.10
    21   1     0.04   0.23   0.13     0.02  -0.12  -0.08    -0.13   0.24   0.17
    22   1     0.16   0.03   0.20    -0.01   0.03  -0.11     0.00  -0.08   0.25
    23   6    -0.17   0.01  -0.03    -0.04  -0.01   0.00     0.03   0.01   0.04
    24   1    -0.05   0.28  -0.17    -0.06  -0.04   0.12     0.07   0.09  -0.29
    25   1    -0.25   0.10  -0.10     0.06   0.01   0.07    -0.25  -0.02  -0.16
    26   6    -0.08  -0.01  -0.03    -0.07   0.00  -0.02     0.03  -0.01   0.05
    27   7    -0.11  -0.07  -0.10    -0.03  -0.05   0.00     0.01   0.02   0.07
    28   1     0.09  -0.14  -0.05    -0.09  -0.08   0.01     0.22   0.27  -0.08
    29   1     0.08  -0.13  -0.05     0.00  -0.06   0.06    -0.05   0.08  -0.29
    30   1    -0.20  -0.03  -0.02    -0.07   0.03   0.00     0.11  -0.06   0.04
    31   1    -0.14  -0.10  -0.12    -0.05  -0.03  -0.01     0.05  -0.07   0.07
    32   8     0.00   0.05  -0.12    -0.09   0.00   0.00     0.03  -0.05   0.02
    33   8     0.00  -0.14   0.01    -0.12   0.06  -0.06     0.05  -0.04   0.00
    34   1    -0.10  -0.20   0.11    -0.06   0.10  -0.11     0.03  -0.02   0.05
    35  29     0.04   0.06   0.05     0.14   0.04  -0.01    -0.05  -0.07   0.02
    36  17     0.04  -0.07   0.08     0.02  -0.08   0.10    -0.03   0.02  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    302.6435               331.7318               407.8848
 Red. masses --      5.8680                 6.5541                 5.0771
 Frc consts  --      0.3167                 0.4249                 0.4977
 IR Inten    --     89.3886                45.3824                11.6403
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.03  -0.03     0.02   0.02   0.02     0.05   0.13   0.07
     2   6    -0.05  -0.01   0.01     0.02   0.03   0.01     0.07   0.22   0.14
     3   6    -0.11  -0.04  -0.02     0.04   0.01   0.03    -0.02   0.05   0.10
     4   1    -0.04  -0.04  -0.05     0.01   0.03   0.04     0.08   0.17   0.04
     5   1    -0.06  -0.03  -0.04     0.03   0.01   0.01     0.07   0.10  -0.02
     6   6    -0.02  -0.10   0.09    -0.02   0.06  -0.05    -0.01  -0.03   0.03
     7   1    -0.06   0.05  -0.12     0.00  -0.07   0.12    -0.01   0.07   0.08
     8   1    -0.27  -0.06  -0.03     0.17   0.01   0.03    -0.03   0.05   0.10
     9   7    -0.01  -0.08   0.06    -0.01   0.03   0.02     0.04  -0.03   0.26
    10   1    -0.07   0.00  -0.07     0.03   0.03   0.01     0.03   0.26  -0.14
    11   1    -0.05   0.07   0.06     0.01   0.03   0.01     0.05   0.49   0.31
    12   1    -0.01  -0.12   0.02    -0.09   0.03   0.05    -0.05  -0.05   0.27
    13   6    -0.02  -0.04   0.05    -0.02   0.02  -0.04    -0.03  -0.06  -0.12
    14   1     0.02  -0.08   0.09    -0.03   0.02  -0.08     0.05  -0.13  -0.08
    15   8    -0.02   0.01  -0.03    -0.01  -0.05  -0.02     0.00  -0.17  -0.20
    16   8     0.01   0.07   0.02    -0.01  -0.04   0.00    -0.06  -0.13  -0.14
    17   1     0.01   0.00   0.11    -0.02   0.04  -0.05    -0.04  -0.13  -0.22
    18   6     0.03   0.05  -0.09    -0.07  -0.10   0.05     0.00   0.01   0.00
    19   6    -0.02   0.05   0.08    -0.01  -0.01  -0.06     0.00   0.00   0.00
    20   6    -0.08   0.05  -0.09    -0.01   0.01   0.09    -0.01   0.00   0.00
    21   1    -0.12   0.23   0.16     0.06  -0.15  -0.12     0.00   0.01   0.00
    22   1     0.04  -0.07   0.25    -0.01   0.10  -0.18     0.00   0.00   0.00
    23   6    -0.04  -0.02   0.07    -0.07   0.06  -0.13     0.00  -0.01   0.02
    24   1     0.03   0.13  -0.29    -0.13  -0.04   0.32     0.01   0.00  -0.02
    25   1    -0.32   0.01  -0.15     0.26   0.02   0.15    -0.03   0.01   0.00
    26   6    -0.05  -0.04   0.05     0.02   0.09  -0.10     0.00  -0.01   0.02
    27   7    -0.02  -0.04   0.07    -0.05   0.01  -0.14     0.00   0.01  -0.01
    28   1     0.21   0.21  -0.10    -0.24  -0.31   0.06     0.00   0.00   0.00
    29   1    -0.04   0.00  -0.31     0.02  -0.06   0.30     0.00   0.01   0.00
    30   1     0.03  -0.07   0.06    -0.20   0.13  -0.12     0.00  -0.02   0.02
    31   1    -0.02  -0.14   0.05    -0.05   0.10  -0.12    -0.03   0.02  -0.02
    32   8    -0.05  -0.07   0.01     0.05   0.21  -0.07    -0.01  -0.02   0.02
    33   8    -0.06  -0.05  -0.06     0.08   0.00   0.08    -0.01   0.00  -0.02
    34   1    -0.06   0.03  -0.01     0.02  -0.16   0.04     0.00   0.03   0.00
    35  29     0.18   0.00   0.05     0.04  -0.13   0.13     0.00   0.01  -0.03
    36  17    -0.07   0.10  -0.14    -0.07   0.10  -0.14     0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    436.5987               485.9969               502.4057
 Red. masses --      4.0329                 4.2447                 2.7922
 Frc consts  --      0.4529                 0.5907                 0.4153
 IR Inten    --     21.4809                13.0602                72.7064
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00  -0.01   0.00    -0.01   0.01   0.01
     2   6     0.00   0.01   0.01    -0.01  -0.01  -0.01    -0.03  -0.02  -0.04
     3   6    -0.01   0.00   0.00     0.03   0.00  -0.01     0.11   0.04  -0.02
     4   1     0.00   0.01   0.00    -0.01  -0.01   0.01    -0.04   0.01   0.04
     5   1     0.00   0.01   0.00     0.00  -0.01   0.01    -0.02   0.02   0.04
     6   6     0.00  -0.01   0.01     0.01   0.01  -0.04     0.06   0.00  -0.10
     7   1     0.00   0.01  -0.01     0.01  -0.02   0.04     0.10   0.03   0.11
     8   1    -0.02   0.00   0.00     0.09   0.01  -0.01     0.25   0.08  -0.01
     9   7     0.01   0.00   0.00     0.01  -0.04   0.01     0.08  -0.17   0.04
    10   1    -0.01   0.01  -0.01    -0.02   0.00  -0.05    -0.08  -0.01  -0.24
    11   1    -0.01   0.02   0.01    -0.01   0.03   0.01    -0.06   0.15   0.07
    12   1     0.04   0.01   0.00    -0.07  -0.06   0.02    -0.04  -0.20   0.05
    13   6    -0.01  -0.01   0.00    -0.02   0.03  -0.01    -0.12   0.07  -0.03
    14   1     0.00  -0.01   0.01     0.04  -0.02  -0.08     0.19  -0.12  -0.24
    15   8    -0.01  -0.01  -0.02    -0.02   0.00   0.01    -0.11  -0.05  -0.02
    16   8     0.00   0.00   0.00     0.01   0.01   0.04     0.02   0.03   0.17
    17   1     0.00  -0.01   0.01    -0.02   0.17  -0.03    -0.12   0.69  -0.09
    18   6     0.03   0.12   0.04    -0.07   0.10   0.04     0.02  -0.02   0.00
    19   6     0.02   0.00   0.01    -0.03   0.16   0.00     0.01  -0.03   0.00
    20   6     0.11  -0.04  -0.03     0.12   0.07  -0.01    -0.02  -0.01   0.00
    21   1     0.01   0.01   0.01    -0.07   0.28   0.05     0.02  -0.06  -0.01
    22   1    -0.07  -0.04   0.00    -0.08   0.03   0.11     0.02  -0.01  -0.03
    23   6     0.03   0.02  -0.14     0.06  -0.01  -0.07    -0.01   0.00   0.02
    24   1     0.03  -0.06   0.10     0.02  -0.02   0.17     0.00   0.00  -0.04
    25   1     0.26  -0.11  -0.02     0.30   0.09   0.03    -0.07  -0.02  -0.01
    26   6    -0.11  -0.04  -0.15    -0.02  -0.12   0.02     0.00   0.01   0.00
    27   7     0.05   0.00   0.20     0.03   0.18  -0.21     0.00  -0.03   0.03
    28   1     0.11   0.31   0.05    -0.24  -0.19   0.03     0.05   0.03   0.00
    29   1    -0.01   0.07  -0.13     0.01   0.17   0.33     0.00  -0.02  -0.06
    30   1     0.16   0.22  -0.18    -0.01  -0.08  -0.05     0.00   0.01   0.02
    31   1     0.22  -0.03   0.27    -0.08   0.33  -0.24     0.00  -0.04   0.03
    32   8    -0.10   0.13  -0.07    -0.08  -0.21   0.06     0.01   0.03  -0.01
    33   8    -0.07  -0.19   0.15    -0.06  -0.12   0.04     0.00   0.01  -0.01
    34   1    -0.07  -0.54  -0.12    -0.02  -0.19  -0.06    -0.01   0.04   0.03
    35  29     0.01   0.00  -0.02     0.02   0.00   0.02     0.00   0.02  -0.01
    36  17     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    526.0981               542.6515               568.3159
 Red. masses --      2.1434                 1.1941                 1.7299
 Frc consts  --      0.3495                 0.2072                 0.3292
 IR Inten    --    108.0249               174.3802                27.5551
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.06   0.05     0.00   0.00   0.00     0.03   0.06   0.04
     2   6     0.02  -0.02  -0.03     0.00   0.00   0.00     0.03  -0.01  -0.03
     3   6     0.07   0.08   0.01     0.00   0.00   0.00    -0.03   0.02   0.05
     4   1     0.00   0.05   0.08     0.00   0.00   0.00     0.03   0.07   0.04
     5   1     0.02   0.08   0.09     0.00   0.00   0.00     0.02   0.05   0.01
     6   6     0.05  -0.03   0.02     0.00   0.00   0.00     0.02  -0.07   0.10
     7   1     0.11   0.16  -0.02     0.00   0.00   0.00     0.05   0.15  -0.14
     8   1     0.00   0.09   0.02     0.00   0.00   0.00    -0.27   0.04   0.07
     9   7     0.08   0.01  -0.08     0.00   0.00   0.00     0.05   0.07  -0.10
    10   1    -0.03  -0.07   0.03     0.00   0.00   0.00     0.00  -0.06   0.11
    11   1     0.02  -0.10  -0.08     0.00   0.00   0.00     0.05  -0.15  -0.12
    12   1     0.14  -0.01  -0.11     0.00   0.00   0.00     0.20   0.05  -0.16
    13   6    -0.09  -0.08   0.05     0.00   0.00   0.00    -0.01  -0.06   0.04
    14   1     0.07   0.04   0.08     0.00   0.00   0.00    -0.05  -0.02   0.17
    15   8    -0.08  -0.08  -0.09     0.00   0.00   0.00    -0.02   0.01  -0.08
    16   8    -0.04   0.11   0.02     0.00   0.00   0.00    -0.03  -0.03   0.02
    17   1     0.04  -0.60   0.64     0.00   0.01   0.00    -0.13   0.64  -0.47
    18   6    -0.01   0.00   0.00     0.00  -0.01  -0.01    -0.01   0.00  -0.01
    19   6    -0.01   0.01   0.00     0.00   0.01   0.00    -0.01   0.02   0.00
    20   6     0.00   0.01   0.00    -0.03   0.02   0.00     0.00   0.01   0.00
    21   1    -0.01   0.02   0.00     0.01   0.01   0.00    -0.02   0.04   0.01
    22   1     0.00   0.00   0.01     0.03   0.03  -0.01     0.00   0.00   0.03
    23   6     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00  -0.01
    24   1     0.00   0.00   0.01     0.00   0.02  -0.05    -0.01   0.00   0.03
    25   1     0.01   0.01   0.00    -0.10   0.02  -0.01     0.04   0.01   0.01
    26   6     0.00   0.00   0.00     0.03  -0.01  -0.01     0.01   0.00   0.00
    27   7     0.00   0.00  -0.01    -0.01  -0.01   0.00     0.00  -0.01   0.00
    28   1    -0.02  -0.02   0.00     0.00  -0.01  -0.01    -0.03  -0.02   0.00
    29   1     0.00   0.00   0.02     0.01  -0.02  -0.01     0.01  -0.01   0.02
    30   1    -0.01   0.00   0.00    -0.03   0.05   0.02     0.00   0.00  -0.01
    31   1     0.00   0.00  -0.01    -0.02  -0.02  -0.01     0.02  -0.02   0.01
    32   8     0.00  -0.01   0.00     0.03  -0.03  -0.01     0.00  -0.01   0.01
    33   8     0.00   0.00   0.00    -0.02   0.05   0.06     0.01   0.00   0.00
    34   1     0.00   0.01   0.01     0.38  -0.37  -0.83     0.00   0.01   0.01
    35  29    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    609.1882               671.0972               694.7696
 Red. masses --      2.2186                 3.7796                 3.4549
 Frc consts  --      0.4851                 1.0029                 0.9826
 IR Inten    --      0.9590                19.0406                13.0779
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01     0.00   0.00   0.00    -0.08  -0.10  -0.07
     2   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.10  -0.01   0.08
     3   6     0.00   0.00   0.01     0.00   0.00   0.00     0.16   0.02  -0.16
     4   1     0.00   0.01   0.01     0.00  -0.01   0.00    -0.07  -0.19  -0.10
     5   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.09  -0.05   0.09
     6   6     0.00   0.00   0.01    -0.01   0.01   0.00     0.08   0.11   0.07
     7   1     0.00   0.01  -0.01    -0.01  -0.01   0.00     0.07  -0.11   0.17
     8   1    -0.03   0.01   0.01     0.00   0.00   0.00     0.44  -0.07  -0.22
     9   7     0.00   0.01  -0.01     0.00   0.01   0.00    -0.04   0.05   0.06
    10   1     0.00  -0.01   0.03     0.00  -0.01   0.01     0.01   0.06   0.03
    11   1     0.02  -0.04  -0.03     0.00  -0.01  -0.01    -0.15   0.03   0.11
    12   1    -0.02  -0.01  -0.02    -0.01   0.00   0.00    -0.06   0.08   0.08
    13   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.04  -0.10   0.19
    14   1    -0.01   0.01   0.03    -0.01   0.01   0.01     0.25   0.36   0.24
    15   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.06  -0.01  -0.15
    16   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.12   0.02   0.00
    17   1    -0.01   0.03  -0.03     0.00   0.00  -0.01    -0.08   0.10  -0.32
    18   6     0.09   0.07   0.05    -0.06  -0.07  -0.08     0.00   0.00   0.00
    19   6     0.06  -0.14   0.02    -0.09   0.01  -0.03     0.00   0.00   0.00
    20   6    -0.08  -0.06   0.03     0.07  -0.02   0.00     0.00   0.00   0.00
    21   1     0.22  -0.47  -0.12    -0.30   0.25   0.08     0.00   0.00   0.00
    22   1    -0.05   0.10  -0.31     0.05  -0.18   0.25     0.00   0.00   0.00
    23   6     0.00   0.04   0.07     0.12   0.01   0.21     0.00   0.00   0.00
    24   1     0.08   0.07  -0.28     0.15  -0.25  -0.11     0.00   0.00   0.00
    25   1    -0.41  -0.13  -0.05    -0.03   0.10   0.00     0.00   0.00   0.00
    26   6    -0.05   0.01   0.01    -0.15   0.09   0.15     0.00   0.00   0.00
    27   7     0.06   0.14  -0.10     0.21  -0.03  -0.04     0.00   0.00   0.00
    28   1     0.25   0.06   0.03    -0.33  -0.26  -0.06     0.00   0.00   0.00
    29   1    -0.07   0.19  -0.05     0.01   0.03   0.26     0.00   0.00   0.00
    30   1    -0.06   0.05   0.08     0.11  -0.09   0.23     0.00   0.00   0.00
    31   1    -0.10   0.21  -0.16     0.04  -0.05  -0.13     0.00   0.00   0.00
    32   8    -0.04   0.01  -0.03     0.01   0.13  -0.13     0.00   0.00   0.00
    33   8    -0.03  -0.05   0.01    -0.06  -0.07  -0.04     0.00   0.00   0.00
    34   1    -0.05  -0.12   0.00    -0.02  -0.19  -0.18     0.00   0.00   0.00
    35  29     0.00  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    716.8353               727.9450               774.3149
 Red. masses --      3.0867                 3.0032                 5.5113
 Frc consts  --      0.9345                 0.9376                 1.9469
 IR Inten    --     10.4449                12.2165                 3.2525
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.07   0.01    -0.09  -0.07   0.01    -0.01  -0.06  -0.03
     2   6    -0.05   0.04   0.11    -0.05   0.04   0.13    -0.02  -0.05  -0.05
     3   6    -0.01  -0.06  -0.05     0.00  -0.06  -0.06    -0.04  -0.06   0.04
     4   1     0.05   0.14  -0.08     0.07   0.18  -0.09     0.02   0.13  -0.01
     5   1    -0.27  -0.09  -0.12    -0.32  -0.10  -0.14    -0.12  -0.10  -0.18
     6   6     0.05  -0.03  -0.04     0.06  -0.04  -0.04     0.04   0.04   0.09
     7   1     0.06   0.06  -0.11     0.08   0.08  -0.14     0.02   0.03  -0.29
     8   1    -0.10  -0.01  -0.03    -0.13   0.00  -0.02    -0.38  -0.03   0.08
     9   7     0.12   0.09  -0.02     0.14   0.11  -0.03     0.07  -0.03  -0.04
    10   1     0.01   0.12  -0.11     0.02   0.14  -0.12    -0.01  -0.03  -0.11
    11   1    -0.24   0.15   0.20    -0.27   0.16   0.22    -0.07  -0.03  -0.04
    12   1     0.30   0.18  -0.01     0.30   0.19  -0.02     0.12  -0.06  -0.08
    13   6    -0.02   0.01  -0.04    -0.02   0.00  -0.04     0.04   0.42  -0.02
    14   1     0.02  -0.07  -0.06     0.02  -0.07  -0.05    -0.10  -0.21  -0.10
    15   8    -0.02   0.00   0.03    -0.03   0.01   0.03     0.20  -0.15  -0.09
    16   8     0.03   0.00   0.00     0.04   0.00   0.00    -0.23   0.00   0.14
    17   1     0.02   0.00   0.08     0.02   0.02   0.09    -0.05  -0.43  -0.18
    18   6    -0.02  -0.07  -0.06     0.02   0.06   0.05     0.00   0.01   0.00
    19   6    -0.05   0.00  -0.01     0.04  -0.01   0.01     0.00   0.00   0.00
    20   6    -0.12   0.05   0.07     0.09  -0.05  -0.06     0.00   0.00   0.00
    21   1    -0.14  -0.04  -0.02     0.13   0.00   0.01     0.01   0.00   0.00
    22   1     0.13   0.09   0.01    -0.13  -0.07  -0.03     0.00   0.01  -0.01
    23   6     0.04   0.10   0.00    -0.04  -0.08   0.00     0.00  -0.01   0.00
    24   1    -0.01   0.03  -0.12     0.00  -0.02   0.10     0.00   0.01   0.00
    25   1    -0.28   0.03   0.03     0.23  -0.04  -0.03     0.00   0.00   0.00
    26   6     0.05   0.01  -0.13    -0.05   0.01   0.13     0.00  -0.01   0.00
    27   7     0.13  -0.04   0.00    -0.11   0.04  -0.02     0.00   0.00   0.00
    28   1    -0.14  -0.13  -0.05     0.13   0.10   0.04     0.00   0.00   0.00
    29   1    -0.02   0.01   0.10     0.01   0.01  -0.07     0.00   0.01   0.00
    30   1    -0.04   0.32  -0.01     0.02  -0.29   0.01    -0.01  -0.01   0.00
    31   1     0.20  -0.09   0.02    -0.11   0.07  -0.01     0.00   0.00   0.00
    32   8    -0.09  -0.07   0.04     0.07   0.05  -0.04     0.01   0.01   0.00
    33   8     0.07  -0.01   0.05    -0.05   0.00  -0.04    -0.01   0.00   0.00
    34   1    -0.07  -0.07   0.19     0.06   0.04  -0.17     0.00   0.02   0.00
    35  29    -0.01   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    789.6724               833.5900               889.0276
 Red. masses --      5.7748                 1.3842                 2.9812
 Frc consts  --      2.1217                 0.5667                 1.3883
 IR Inten    --      9.7228                 3.9672                 5.1204
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.08  -0.05   0.05     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.03  -0.05  -0.02    -0.01   0.01   0.01
     3   6     0.00   0.00   0.00     0.02   0.02   0.03     0.02   0.00   0.00
     4   1    -0.02  -0.04   0.00     0.22   0.50   0.03    -0.01   0.00   0.01
     5   1     0.04   0.01   0.02    -0.39  -0.11  -0.27     0.01  -0.01  -0.01
     6   6     0.00   0.00   0.01    -0.03   0.05  -0.03     0.01  -0.01   0.01
     7   1    -0.01  -0.01   0.02     0.01  -0.04  -0.26     0.04   0.03  -0.03
     8   1     0.01  -0.01  -0.01    -0.12   0.23   0.16    -0.03   0.00   0.00
     9   7    -0.01  -0.01   0.01    -0.07  -0.04  -0.02    -0.01   0.01   0.00
    10   1    -0.01  -0.02   0.01     0.19   0.11  -0.30     0.00   0.00   0.05
    11   1     0.03  -0.01  -0.02    -0.24   0.13   0.10     0.01  -0.02  -0.01
    12   1     0.00  -0.01   0.00    -0.16  -0.03   0.02    -0.02  -0.01  -0.01
    13   6     0.00   0.02   0.00     0.01  -0.05   0.05     0.00   0.01  -0.01
    14   1     0.00  -0.01  -0.01    -0.01   0.11   0.03     0.00  -0.02   0.00
    15   8     0.01  -0.01  -0.01     0.00   0.02  -0.01     0.00   0.00   0.00
    16   8    -0.01   0.00   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    17   1     0.00  -0.02  -0.01    -0.01   0.01  -0.02     0.00   0.00   0.01
    18   6     0.02  -0.05   0.02     0.00   0.00   0.00     0.01   0.00  -0.04
    19   6    -0.01  -0.09   0.01     0.00   0.00   0.00     0.07  -0.01  -0.06
    20   6     0.03  -0.03  -0.07     0.00   0.00   0.00     0.16  -0.12  -0.01
    21   1     0.07  -0.08   0.01     0.00   0.01   0.00    -0.12   0.20   0.04
    22   1    -0.08  -0.11  -0.02     0.00  -0.01   0.00     0.01  -0.27   0.18
    23   6    -0.04   0.14  -0.10     0.00   0.00   0.00     0.00   0.02   0.17
    24   1    -0.15  -0.11   0.25     0.00  -0.01   0.00     0.35  -0.18  -0.32
    25   1     0.41  -0.11  -0.02     0.00   0.00   0.00    -0.19   0.03  -0.05
    26   6    -0.12   0.34   0.23     0.00   0.00   0.00     0.03   0.03  -0.15
    27   7    -0.03  -0.03   0.02     0.00   0.00   0.00    -0.19   0.06   0.01
    28   1     0.15   0.05   0.01     0.00   0.00   0.00    -0.19  -0.07  -0.02
    29   1    -0.08  -0.04  -0.14     0.00  -0.01  -0.01     0.23  -0.14   0.11
    30   1     0.06  -0.18  -0.09     0.00   0.01   0.00    -0.16   0.20   0.18
    31   1     0.09  -0.05   0.07    -0.02   0.01   0.00    -0.32   0.02  -0.04
    32   8    -0.19  -0.21  -0.09    -0.01   0.00   0.00    -0.11   0.00   0.00
    33   8     0.24   0.02   0.02     0.00   0.00   0.00     0.07   0.04   0.04
    34   1     0.06  -0.43  -0.06     0.00  -0.01   0.01    -0.07  -0.13   0.12
    35  29     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    911.9318               921.2151               948.1018
 Red. masses --      2.4366                 1.9618                 2.9749
 Frc consts  --      1.1939                 0.9809                 1.5756
 IR Inten    --      2.5423                 2.1566                 0.7836
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.04  -0.04     0.00   0.00   0.00     0.20   0.18   0.09
     2   6    -0.09   0.03  -0.01     0.00   0.00   0.00    -0.18   0.02   0.13
     3   6     0.22  -0.02  -0.02     0.00   0.00   0.00     0.01  -0.12  -0.14
     4   1    -0.15   0.10   0.15     0.00   0.00   0.00     0.26   0.17   0.04
     5   1     0.07  -0.07  -0.14     0.01   0.00   0.00     0.21   0.16   0.01
     6   6     0.07  -0.04   0.09     0.00   0.00   0.00    -0.03   0.01  -0.02
     7   1     0.40   0.26  -0.47     0.00   0.00  -0.01    -0.11  -0.38  -0.28
     8   1    -0.31   0.12   0.08     0.00   0.00   0.00    -0.01  -0.17  -0.17
     9   7    -0.14   0.05   0.07     0.00   0.00   0.00    -0.01  -0.06  -0.06
    10   1    -0.03   0.00   0.32    -0.01   0.00   0.00    -0.45  -0.15   0.12
    11   1     0.09  -0.16  -0.14     0.00   0.00   0.00    -0.21  -0.08   0.08
    12   1    -0.18  -0.02   0.02     0.01   0.01   0.00     0.03  -0.04  -0.05
    13   6    -0.04   0.05  -0.08     0.00   0.00   0.00     0.01   0.01   0.01
    14   1    -0.10  -0.10   0.08     0.00   0.00   0.00     0.00   0.01  -0.03
    15   8    -0.05  -0.02   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    16   8     0.05  -0.03  -0.03     0.00   0.00   0.00    -0.01   0.01   0.01
    17   1     0.02   0.02   0.08     0.00   0.00   0.00     0.01  -0.02  -0.04
    18   6     0.00  -0.01   0.00    -0.11   0.00   0.00    -0.01   0.00  -0.03
    19   6    -0.01   0.00   0.00    -0.06   0.08   0.10     0.03  -0.02   0.00
    20   6    -0.01   0.01   0.00     0.15   0.05   0.06     0.00   0.00   0.01
    21   1     0.01   0.00   0.00     0.07  -0.40  -0.10    -0.06  -0.03   0.01
    22   1     0.00   0.02  -0.01    -0.17   0.39  -0.31     0.11  -0.01   0.04
    23   6     0.00   0.00  -0.01     0.08  -0.03  -0.03    -0.01   0.00  -0.02
    24   1    -0.03   0.00   0.03     0.37   0.18  -0.33     0.02   0.09  -0.02
    25   1     0.03   0.01   0.01    -0.28  -0.17  -0.08    -0.04  -0.06  -0.01
    26   6     0.00   0.00   0.01    -0.02   0.02   0.02     0.00   0.00   0.02
    27   7     0.02  -0.01   0.00    -0.05  -0.10  -0.04    -0.01   0.02   0.02
    28   1     0.03   0.01   0.00     0.05   0.01  -0.02    -0.12  -0.03  -0.02
    29   1    -0.02   0.00  -0.03    -0.13  -0.06  -0.13     0.01   0.03   0.06
    30   1     0.02  -0.01  -0.01    -0.04  -0.04   0.00     0.01   0.00  -0.03
    31   1     0.00   0.02   0.00     0.07  -0.14   0.01     0.06  -0.02   0.04
    32   8     0.00   0.00   0.00    -0.01   0.00  -0.02     0.01   0.00   0.00
    33   8     0.00   0.00   0.00     0.02   0.00   0.00    -0.01   0.00   0.00
    34   1     0.00   0.01  -0.01    -0.01  -0.04   0.00     0.01   0.01  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    951.5934               967.9424               983.0165
 Red. masses --      1.7036                 2.6645                 1.9991
 Frc consts  --      0.9089                 1.4708                 1.1382
 IR Inten    --     12.1667                 4.8782                 6.2099
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.02     0.02   0.01   0.00     0.07   0.02  -0.05
     2   6    -0.02   0.01   0.02    -0.01  -0.01   0.00     0.00  -0.10   0.03
     3   6    -0.01  -0.02  -0.02     0.01   0.00  -0.01     0.03   0.10  -0.02
     4   1     0.03   0.02   0.01     0.03   0.01  -0.01     0.27  -0.12  -0.26
     5   1     0.03   0.02   0.00     0.00   0.02   0.02    -0.16   0.15   0.26
     6   6     0.00   0.00  -0.01     0.00   0.00   0.01    -0.02  -0.04   0.15
     7   1    -0.03  -0.06  -0.04     0.00  -0.01   0.00     0.01   0.10   0.27
     8   1     0.00  -0.03  -0.03     0.01  -0.01  -0.02     0.16  -0.22  -0.20
     9   7     0.02  -0.01  -0.01    -0.01  -0.01   0.00    -0.06   0.00  -0.03
    10   1    -0.08  -0.03   0.03     0.00   0.00  -0.01     0.16   0.08  -0.34
    11   1    -0.02  -0.02   0.01    -0.03   0.01   0.01    -0.34   0.11   0.18
    12   1    -0.03  -0.02  -0.01     0.04   0.00  -0.01     0.19   0.07  -0.06
    13   6     0.00   0.00   0.01     0.00   0.01  -0.01    -0.03   0.08  -0.08
    14   1     0.01   0.00  -0.01     0.00   0.00   0.01    -0.11  -0.02   0.19
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02   0.02
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.04  -0.03
    17   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.02   0.04
    18   6     0.03  -0.04   0.10     0.18   0.18   0.06     0.01  -0.05  -0.01
    19   6    -0.10   0.05   0.00    -0.07   0.15  -0.02    -0.01   0.03   0.00
    20   6    -0.01   0.03  -0.06    -0.06  -0.13   0.02    -0.02  -0.01   0.00
    21   1     0.27   0.13   0.00    -0.20   0.04  -0.06     0.04  -0.01  -0.01
    22   1    -0.37  -0.01  -0.10    -0.28   0.11  -0.10     0.04   0.08  -0.03
    23   6     0.03   0.00   0.10    -0.07  -0.05  -0.03     0.03   0.02   0.01
    24   1    -0.09  -0.32   0.10    -0.02  -0.19  -0.06    -0.02  -0.11   0.01
    25   1     0.20   0.27   0.04    -0.16  -0.22  -0.01     0.03  -0.03   0.00
    26   6     0.02  -0.01  -0.08    -0.01   0.02   0.01     0.00   0.00   0.00
    27   7     0.03  -0.07  -0.05     0.04  -0.12  -0.04    -0.02   0.03   0.00
    28   1     0.47   0.11   0.06    -0.12  -0.14   0.07     0.06  -0.01  -0.01
    29   1    -0.15  -0.07  -0.31     0.51   0.03   0.40     0.02  -0.07  -0.06
    30   1    -0.03   0.03   0.11    -0.16  -0.08  -0.01     0.07   0.02   0.00
    31   1    -0.21   0.11  -0.14     0.09  -0.28  -0.04     0.01   0.02   0.02
    32   8    -0.03   0.01   0.00    -0.01   0.00  -0.01     0.01   0.00   0.00
    33   8     0.02   0.01   0.01     0.03   0.02   0.00    -0.01  -0.01   0.00
    34   1    -0.03  -0.04   0.04     0.01  -0.02   0.01    -0.01   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    985.9204              1026.1785              1037.8629
 Red. masses --      2.2828                 2.6385                 3.1249
 Frc consts  --      1.3074                 1.6370                 1.9832
 IR Inten    --     59.1781                62.9138                55.6895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.01     0.00  -0.01  -0.01     0.05  -0.06  -0.08
     2   6     0.00   0.03   0.00     0.01   0.03   0.04     0.01   0.14   0.20
     3   6    -0.01  -0.03   0.00     0.00   0.01   0.01    -0.03   0.07   0.08
     4   1    -0.06   0.03   0.06     0.02  -0.01  -0.03     0.30  -0.10  -0.33
     5   1     0.04  -0.04  -0.07     0.04  -0.02  -0.04     0.13  -0.11  -0.20
     6   6     0.01   0.00  -0.05     0.01  -0.03  -0.04     0.08  -0.10  -0.09
     7   1    -0.01  -0.02  -0.06     0.03   0.05   0.02     0.08   0.29   0.26
     8   1    -0.03   0.06   0.05     0.01   0.03   0.02     0.09   0.06   0.07
     9   7     0.01   0.00   0.00    -0.05  -0.02  -0.03    -0.15  -0.08  -0.15
    10   1    -0.03  -0.01   0.10     0.03   0.04   0.08     0.14   0.20   0.35
    11   1     0.09  -0.03  -0.04     0.03   0.00   0.01    -0.01  -0.05   0.08
    12   1    -0.03  -0.02   0.00     0.06   0.01  -0.04    -0.01  -0.11  -0.23
    13   6     0.01  -0.02   0.02     0.01  -0.01   0.01     0.02  -0.01   0.00
    14   1     0.04   0.00  -0.06     0.01  -0.06  -0.06     0.07  -0.17  -0.15
    15   8     0.01   0.00  -0.01     0.01   0.00   0.00     0.03   0.01   0.00
    16   8    -0.01   0.01   0.01    -0.02   0.01   0.02    -0.05   0.03   0.05
    17   1     0.00  -0.01  -0.01    -0.01   0.00   0.00    -0.05   0.03   0.05
    18   6     0.06  -0.14  -0.05     0.10  -0.06   0.00    -0.03   0.03   0.00
    19   6    -0.02   0.16   0.02    -0.11  -0.06  -0.01     0.03   0.00   0.00
    20   6    -0.09  -0.10   0.01     0.09   0.02  -0.04    -0.03   0.01   0.01
    21   1     0.05  -0.05  -0.07    -0.11  -0.08  -0.02     0.04   0.02   0.01
    22   1     0.25   0.45  -0.12    -0.42  -0.21  -0.06     0.08   0.02   0.02
    23   6     0.12   0.04  -0.02    -0.04   0.24  -0.03     0.02  -0.06   0.01
    24   1    -0.09  -0.41   0.03     0.14  -0.06  -0.11    -0.05   0.04   0.04
    25   1     0.01  -0.28  -0.01     0.04   0.05  -0.05     0.00   0.02   0.02
    26   6    -0.01   0.01   0.03     0.01  -0.04   0.07     0.00   0.01  -0.02
    27   7    -0.08   0.10   0.03    -0.05   0.01  -0.01     0.02  -0.01   0.00
    28   1     0.11  -0.05  -0.05     0.10  -0.16  -0.01    -0.02   0.03   0.00
    29   1     0.21  -0.31  -0.11     0.15  -0.09   0.05    -0.05   0.05   0.00
    30   1     0.31  -0.03  -0.04    -0.18   0.54  -0.03     0.04  -0.15   0.02
    31   1    -0.04   0.12   0.06     0.24  -0.25   0.09    -0.03   0.02  -0.02
    32   8     0.01   0.00  -0.01     0.09  -0.03   0.05    -0.02   0.01  -0.01
    33   8    -0.03  -0.03   0.00    -0.08  -0.06  -0.01     0.02   0.01   0.00
    34   1    -0.02  -0.01   0.00     0.05   0.16  -0.04    -0.01  -0.04   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1050.8128              1078.0953              1087.8722
 Red. masses --      2.6822                 1.8477                 1.5557
 Frc consts  --      1.7450                 1.2653                 1.0848
 IR Inten    --     15.5900                 4.0296                27.0534
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.11  -0.12    -0.04  -0.02   0.12    -0.01  -0.01   0.04
     2   6    -0.14   0.00   0.00     0.07   0.09  -0.02     0.02   0.03  -0.01
     3   6    -0.09   0.05   0.13    -0.06  -0.02  -0.10    -0.02  -0.01  -0.03
     4   1     0.17   0.01  -0.17     0.01   0.19   0.12    -0.01   0.07   0.05
     5   1     0.22  -0.24  -0.46    -0.26  -0.03   0.03    -0.07  -0.02  -0.01
     6   6     0.07   0.16   0.09     0.08   0.00   0.09     0.03   0.00   0.03
     7   1    -0.20  -0.13   0.09    -0.20  -0.27   0.08    -0.07  -0.10   0.02
     8   1     0.00   0.15   0.18     0.20  -0.03  -0.12     0.07   0.01  -0.03
     9   7     0.10  -0.02   0.01    -0.04  -0.02  -0.03    -0.02  -0.01  -0.01
    10   1    -0.29  -0.13   0.14     0.23   0.13   0.25     0.06   0.03   0.07
    11   1    -0.01  -0.13  -0.08     0.02  -0.17  -0.19     0.03  -0.04  -0.06
    12   1     0.03  -0.08  -0.02    -0.08  -0.27  -0.22     0.03  -0.05  -0.06
    13   6    -0.04   0.01  -0.03    -0.03   0.06  -0.04    -0.01   0.02  -0.01
    14   1     0.29   0.30   0.15     0.36   0.12   0.11     0.13   0.04   0.03
    15   8    -0.07  -0.02   0.00    -0.03  -0.02   0.00    -0.01  -0.01   0.00
    16   8     0.05  -0.03  -0.05     0.03  -0.02  -0.02     0.01  -0.01   0.00
    17   1     0.01   0.04   0.06     0.01   0.01   0.03     0.00   0.00   0.01
    18   6     0.01  -0.01   0.00     0.03  -0.02   0.00    -0.10   0.05   0.01
    19   6    -0.01   0.00   0.00    -0.03  -0.01  -0.01     0.09   0.04   0.01
    20   6     0.01   0.00   0.00     0.01   0.03   0.01    -0.02  -0.09  -0.03
    21   1    -0.01  -0.01   0.00    -0.16  -0.07  -0.02     0.39   0.18   0.05
    22   1    -0.02   0.00  -0.01    -0.09  -0.04  -0.01     0.29   0.13   0.03
    23   6    -0.01   0.02   0.00     0.00  -0.01  -0.01    -0.02   0.06   0.01
    24   1     0.02  -0.01  -0.01     0.01   0.15   0.00     0.01  -0.41  -0.04
    25   1     0.00  -0.01  -0.01    -0.02  -0.02  -0.01     0.02   0.00   0.00
    26   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.02
    27   7     0.00   0.00   0.00     0.01   0.00   0.02     0.00  -0.04  -0.03
    28   1     0.01  -0.01   0.00    -0.01   0.03   0.00     0.01  -0.02  -0.01
    29   1     0.02  -0.02  -0.01     0.12  -0.11  -0.01    -0.32   0.26   0.00
    30   1    -0.01   0.05  -0.01     0.08  -0.05  -0.02    -0.24   0.22   0.03
    31   1    -0.01   0.01   0.00    -0.14   0.16  -0.03     0.23  -0.30   0.03
    32   8     0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
    33   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01  -0.01
    34   1     0.01   0.01   0.00     0.01   0.00   0.00     0.00   0.03   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1106.9916              1138.2562              1146.5810
 Red. masses --      1.6004                 3.2806                 2.6557
 Frc consts  --      1.1555                 2.5043                 2.0571
 IR Inten    --    116.5502                64.7974                72.6733
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01    -0.12   0.01  -0.04    -0.02   0.00  -0.01
     2   6     0.00   0.00   0.02     0.12   0.06   0.14     0.02   0.00   0.02
     3   6     0.01   0.00   0.01     0.09  -0.06   0.02     0.01  -0.01   0.00
     4   1     0.05  -0.04  -0.06    -0.22  -0.19   0.01    -0.08  -0.01   0.05
     5   1    -0.01   0.02   0.04     0.05   0.06   0.16     0.04   0.00   0.00
     6   6    -0.01   0.00  -0.01    -0.09   0.18   0.08    -0.01   0.03   0.01
     7   1     0.05   0.08   0.02     0.14  -0.01  -0.29    -0.01  -0.05  -0.07
     8   1    -0.04  -0.04  -0.01    -0.26  -0.03   0.06    -0.02   0.03   0.03
     9   7     0.02   0.00  -0.01     0.05  -0.18  -0.17    -0.01  -0.03  -0.02
    10   1     0.00   0.01   0.00     0.02   0.03  -0.05    -0.01   0.00  -0.03
    11   1    -0.04   0.00   0.02     0.21   0.19   0.22     0.06   0.05   0.05
    12   1    -0.16  -0.05   0.00    -0.14  -0.08  -0.02     0.12   0.05   0.00
    13   6     0.00   0.00   0.00    -0.02   0.02   0.01     0.00   0.00   0.00
    14   1    -0.09  -0.02   0.00    -0.37   0.31   0.29     0.00   0.06   0.03
    15   8     0.01   0.00   0.00    -0.04   0.00   0.00    -0.01   0.00   0.00
    16   8     0.00   0.00   0.00     0.04  -0.02  -0.04     0.01   0.00  -0.01
    17   1    -0.01   0.00   0.01     0.03   0.00  -0.01     0.01   0.00  -0.01
    18   6    -0.03  -0.03   0.03     0.00   0.00  -0.02     0.01   0.04   0.12
    19   6     0.02   0.06  -0.05     0.00   0.00   0.03     0.01  -0.04  -0.13
    20   6     0.05  -0.07   0.03     0.01   0.00  -0.03    -0.08   0.04   0.14
    21   1    -0.13   0.11  -0.02     0.03  -0.06   0.00    -0.12   0.33   0.03
    22   1     0.16   0.03   0.07    -0.02   0.05  -0.04     0.10  -0.32   0.22
    23   6    -0.11   0.03  -0.07    -0.02   0.01   0.02     0.21  -0.02  -0.10
    24   1     0.16  -0.06  -0.16    -0.03   0.01   0.04     0.09  -0.11  -0.15
    25   1    -0.15  -0.14  -0.03     0.08  -0.05  -0.03    -0.36   0.31   0.16
    26   6    -0.01   0.00   0.05     0.00  -0.01  -0.01    -0.02   0.05   0.06
    27   7     0.09  -0.04   0.03     0.01   0.00   0.01    -0.11  -0.05  -0.07
    28   1     0.00   0.30   0.06    -0.03  -0.07  -0.03     0.11   0.28   0.13
    29   1    -0.02  -0.16  -0.20     0.00   0.04   0.05     0.06  -0.15  -0.17
    30   1    -0.21   0.24  -0.07     0.04  -0.01   0.01    -0.06   0.08  -0.06
    31   1    -0.37   0.56  -0.09    -0.03  -0.06  -0.02     0.20   0.06   0.09
    32   8     0.03  -0.02   0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    33   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.03  -0.01
    34   1     0.04   0.07  -0.01     0.00   0.01   0.00    -0.03  -0.03  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1158.4739              1179.7867              1197.9975
 Red. masses --      2.0765                 2.9005                 1.1710
 Frc consts  --      1.6420                 2.3787                 0.9902
 IR Inten    --     39.6725                 8.4561                63.0339
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.02   0.12  -0.01    -0.01   0.01  -0.03
     2   6    -0.01   0.00   0.00     0.03  -0.10   0.00     0.01  -0.03   0.02
     3   6    -0.01   0.00   0.01    -0.09  -0.15   0.08     0.01   0.02   0.00
     4   1     0.09  -0.03  -0.08    -0.05  -0.19  -0.04    -0.25   0.05   0.22
     5   1    -0.05   0.02   0.04     0.19   0.14   0.11     0.19  -0.04  -0.12
     6   6     0.01   0.00  -0.01     0.28   0.09  -0.07    -0.01  -0.03   0.01
     7   1     0.04   0.08   0.05     0.00   0.00  -0.06    -0.11  -0.21  -0.12
     8   1    -0.04  -0.08  -0.03    -0.40  -0.35  -0.01     0.13   0.23   0.11
     9   7     0.03   0.02   0.01    -0.11   0.03  -0.01    -0.07  -0.01  -0.02
    10   1     0.01   0.00   0.01     0.27   0.10  -0.24    -0.02  -0.03  -0.11
    11   1    -0.08  -0.05  -0.03    -0.12   0.13   0.16     0.18   0.18   0.15
    12   1    -0.25  -0.09   0.00    -0.17   0.22   0.17     0.58   0.25  -0.01
    13   6     0.00  -0.01   0.00    -0.01  -0.01  -0.02    -0.01   0.01   0.00
    14   1    -0.07  -0.02   0.00     0.24   0.22   0.06     0.24   0.01  -0.03
    15   8     0.00   0.00   0.00    -0.04  -0.01  -0.02     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    17   1    -0.01   0.01   0.01    -0.05   0.09   0.12     0.02  -0.02  -0.03
    18   6    -0.02   0.12   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    19   6     0.03  -0.06   0.03     0.00   0.00   0.00     0.01   0.00   0.01
    20   6    -0.04   0.02  -0.05     0.00   0.00   0.00     0.00   0.00  -0.02
    21   1    -0.13  -0.15   0.00     0.00   0.00   0.00    -0.08  -0.06  -0.01
    22   1     0.23   0.07   0.01    -0.01   0.00   0.00     0.07   0.04   0.00
    23   6     0.11   0.13   0.03    -0.01   0.00   0.00    -0.01   0.03   0.02
    24   1    -0.15   0.05   0.14     0.00   0.01   0.00    -0.03   0.05   0.04
    25   1     0.22  -0.22  -0.06     0.00   0.00   0.00     0.07  -0.11  -0.04
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    27   7    -0.07  -0.16  -0.03     0.01   0.00   0.00     0.01  -0.03  -0.01
    28   1    -0.19   0.03   0.02     0.00  -0.01   0.00    -0.05   0.09   0.02
    29   1     0.10   0.06   0.11    -0.01   0.01   0.00     0.03  -0.04  -0.02
    30   1     0.37   0.11   0.00    -0.01  -0.01   0.00     0.05  -0.01   0.02
    31   1    -0.53   0.08  -0.20     0.01  -0.01   0.00    -0.16   0.16  -0.05
    32   8     0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.03  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.07  -0.01     0.00   0.00   0.00     0.01   0.02   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1257.0405              1261.1796              1272.6293
 Red. masses --      1.2733                 1.3032                 1.3810
 Frc consts  --      1.1854                 1.2212                 1.3178
 IR Inten    --     80.7941                58.4868                84.0947
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.10   0.08    -0.02   0.01   0.02     0.00   0.00   0.00
     5   1     0.08  -0.11  -0.19     0.02  -0.01  -0.02     0.00   0.00  -0.01
     6   6     0.01  -0.01   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
     7   1     0.07   0.18   0.17    -0.01  -0.01   0.00     0.00   0.00   0.01
     8   1     0.07   0.01  -0.05     0.02   0.02   0.01     0.00   0.00   0.00
     9   7     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.20  -0.13  -0.07     0.00   0.00  -0.01    -0.01  -0.01  -0.01
    11   1     0.18   0.12   0.06     0.01   0.02   0.02     0.01   0.01   0.00
    12   1    -0.07   0.12   0.12     0.01   0.01   0.00    -0.01   0.01   0.00
    13   6     0.02  -0.01  -0.07     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1    -0.13   0.19   0.23     0.01   0.01   0.01     0.00   0.00   0.00
    15   8     0.07   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.06  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.29   0.38   0.60    -0.02   0.02   0.04     0.01  -0.02  -0.03
    18   6     0.01   0.00   0.01    -0.04   0.01  -0.05     0.06   0.00   0.04
    19   6     0.00   0.00   0.00     0.05   0.04   0.01    -0.07  -0.04  -0.02
    20   6     0.00   0.00   0.00    -0.03  -0.06   0.03     0.04   0.06  -0.01
    21   1    -0.03  -0.01   0.00     0.31   0.14   0.03    -0.24  -0.09  -0.02
    22   1     0.03   0.01   0.00    -0.42  -0.18  -0.06     0.43   0.19   0.05
    23   6     0.00   0.00   0.00     0.03  -0.01  -0.01    -0.03  -0.04  -0.01
    24   1     0.00  -0.01   0.00    -0.07   0.25   0.06     0.10  -0.29  -0.10
    25   1     0.00  -0.01   0.00    -0.08   0.05   0.05     0.01   0.10  -0.01
    26   6     0.00   0.00   0.00    -0.03  -0.02   0.03    -0.03  -0.05   0.01
    27   7     0.00   0.00   0.00     0.01   0.00   0.01    -0.02   0.01   0.00
    28   1     0.00   0.00   0.01    -0.02  -0.11  -0.07     0.10  -0.03   0.04
    29   1    -0.01   0.01   0.00     0.07  -0.08  -0.01    -0.16   0.24   0.07
    30   1     0.00  -0.02   0.00     0.18   0.25  -0.06     0.09   0.05  -0.04
    31   1     0.01  -0.01   0.00    -0.10   0.00  -0.05    -0.01  -0.04   0.00
    32   8     0.00   0.00   0.00    -0.05   0.01  -0.03    -0.06   0.02  -0.03
    33   8     0.00   0.00   0.00     0.04  -0.03   0.03     0.05  -0.02   0.03
    34   1    -0.02  -0.02   0.00     0.40   0.50  -0.08     0.41   0.52  -0.08
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1281.8507              1289.7932              1315.2611
 Red. masses --      1.2844                 1.4752                 1.3195
 Frc consts  --      1.2434                 1.4459                 1.3449
 IR Inten    --     58.2333                44.8386                28.5302
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03  -0.08     0.00   0.00   0.01     0.00  -0.03   0.04
     2   6    -0.02  -0.01   0.02     0.01  -0.02   0.01     0.00   0.05  -0.05
     3   6     0.03   0.00   0.05    -0.01   0.01  -0.02     0.02  -0.03   0.03
     4   1    -0.12  -0.10   0.00    -0.06   0.04   0.07     0.29  -0.07  -0.26
     5   1    -0.06   0.14   0.23     0.10  -0.05  -0.11    -0.30   0.05   0.20
     6   6    -0.04   0.00   0.01     0.01  -0.02   0.00     0.00   0.07  -0.01
     7   1    -0.12  -0.31  -0.25     0.00   0.04   0.05     0.06   0.04  -0.04
     8   1    -0.01   0.16   0.14     0.05   0.04   0.00    -0.15  -0.16  -0.04
     9   7     0.03   0.01   0.02    -0.01   0.01  -0.01    -0.04  -0.03   0.02
    10   1     0.29   0.18   0.08    -0.04  -0.04  -0.06    -0.19  -0.10   0.05
    11   1    -0.27  -0.15  -0.06     0.05   0.07   0.07     0.20   0.02  -0.08
    12   1     0.02  -0.17  -0.14    -0.05   0.04   0.02     0.39   0.07  -0.04
    13   6     0.01  -0.03  -0.03     0.00   0.01   0.00     0.00  -0.01   0.03
    14   1     0.18  -0.08  -0.13    -0.01   0.03   0.06     0.05  -0.09  -0.18
    15   8     0.05   0.01   0.00    -0.01   0.00   0.00     0.01   0.00  -0.01
    16   8    -0.04  -0.01  -0.01     0.01   0.00   0.01     0.00  -0.01  -0.02
    17   1    -0.20   0.27   0.43     0.05  -0.07  -0.11    -0.06   0.09   0.13
    18   6     0.00   0.01  -0.02     0.03   0.03  -0.09    -0.02   0.02  -0.02
    19   6    -0.01  -0.01   0.01    -0.02  -0.04   0.07     0.01  -0.02   0.05
    20   6     0.00   0.01   0.00    -0.01   0.04   0.00    -0.01   0.01  -0.05
    21   1     0.04  -0.01   0.01     0.26  -0.04   0.05     0.00  -0.13   0.01
    22   1     0.02   0.02  -0.01    -0.06   0.06  -0.06     0.02   0.06  -0.03
    23   6     0.00  -0.01  -0.02     0.03  -0.06  -0.08     0.02  -0.03   0.01
    24   1     0.02  -0.09  -0.02     0.07  -0.39  -0.08    -0.06  -0.09   0.04
    25   1    -0.01   0.09   0.01    -0.08   0.42   0.08     0.07   0.15   0.00
    26   6     0.00   0.00   0.01    -0.02   0.01   0.03    -0.01  -0.01   0.01
    27   7     0.00   0.00   0.01    -0.01  -0.01   0.07     0.01   0.00  -0.01
    28   1     0.00  -0.05  -0.02    -0.07  -0.24  -0.11    -0.15   0.14   0.01
    29   1     0.01   0.03   0.04     0.07   0.15   0.19     0.20  -0.20  -0.01
    30   1    -0.03   0.04  -0.02    -0.12   0.23  -0.09    -0.25   0.15   0.03
    31   1    -0.05   0.03  -0.01    -0.36   0.21  -0.05     0.05   0.13   0.03
    32   8     0.00   0.00   0.00     0.02  -0.01   0.01    -0.01   0.00  -0.01
    33   8     0.00   0.00   0.00     0.00   0.02  -0.01     0.01   0.00   0.00
    34   1    -0.02  -0.02   0.00    -0.13  -0.17   0.03     0.05   0.06  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1323.1785              1334.1689              1346.5054
 Red. masses --      1.2297                 1.2715                 1.3224
 Frc consts  --      1.2685                 1.3335                 1.4126
 IR Inten    --      1.8827                63.2430                 0.7516
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.01     0.02   0.00   0.02    -0.05   0.06   0.02
     2   6     0.00   0.03  -0.03     0.00  -0.01   0.00     0.05  -0.01   0.00
     3   6     0.02  -0.01   0.02    -0.01  -0.02  -0.03     0.01  -0.11  -0.02
     4   1     0.21  -0.09  -0.22    -0.16   0.12   0.22     0.21  -0.17  -0.27
     5   1    -0.21   0.05   0.17     0.19  -0.09  -0.21     0.16   0.00  -0.08
     6   6     0.01   0.02   0.00    -0.05   0.09   0.01    -0.07  -0.01   0.01
     7   1    -0.01  -0.08  -0.09     0.19   0.38   0.21     0.23   0.31   0.06
     8   1    -0.05   0.00   0.04    -0.14  -0.29  -0.17     0.12   0.41   0.26
     9   7    -0.03   0.00   0.01     0.00  -0.03   0.02    -0.01   0.02   0.01
    10   1    -0.20  -0.11  -0.01     0.21   0.11   0.03    -0.16  -0.12  -0.13
    11   1     0.19   0.07  -0.01    -0.23  -0.15  -0.08    -0.26  -0.09  -0.04
    12   1     0.17   0.06  -0.01     0.29  -0.06  -0.11    -0.03  -0.10  -0.09
    13   6     0.00   0.00   0.01    -0.01   0.00   0.07    -0.01   0.03   0.00
    14   1     0.08  -0.04  -0.07     0.12  -0.18  -0.29     0.44   0.17   0.03
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    16   8     0.00   0.00  -0.01     0.01  -0.02  -0.04     0.01  -0.01  -0.01
    17   1    -0.02   0.04   0.06    -0.04   0.08   0.11     0.02  -0.04  -0.03
    18   6     0.03  -0.02  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    19   6    -0.01   0.02  -0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.02   0.00   0.07     0.01   0.00   0.02     0.00   0.00  -0.01
    21   1     0.10   0.18   0.00     0.04   0.05   0.00    -0.02  -0.01   0.00
    22   1    -0.08  -0.09   0.02    -0.02  -0.02   0.00     0.01   0.01   0.00
    23   6    -0.04   0.03  -0.03    -0.01   0.01  -0.01     0.01   0.00   0.00
    24   1     0.11   0.00  -0.09     0.04  -0.03  -0.03    -0.01   0.03   0.01
    25   1    -0.12  -0.11   0.02    -0.03  -0.02   0.01     0.01  -0.01   0.00
    26   6     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.01  -0.02   0.03     0.00  -0.01   0.01     0.00   0.00   0.00
    28   1     0.16  -0.24  -0.05     0.04  -0.06  -0.02     0.00   0.01   0.01
    29   1    -0.27   0.33   0.07    -0.06   0.08   0.02     0.00  -0.01  -0.01
    30   1     0.40  -0.20  -0.08     0.12  -0.07  -0.02    -0.04   0.03   0.01
    31   1    -0.22  -0.01  -0.07    -0.06   0.03  -0.01     0.02  -0.02   0.00
    32   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07  -0.08   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1359.3668              1382.0386              1397.6309
 Red. masses --      1.2998                 1.4225                 1.4241
 Frc consts  --      1.4151                 1.6008                 1.6390
 IR Inten    --     59.5196                62.3726                27.4268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.10  -0.04  -0.08     0.00  -0.01  -0.01
     2   6     0.00   0.00   0.00    -0.01   0.03   0.02     0.02   0.00   0.01
     3   6     0.00   0.01   0.00    -0.03  -0.05   0.02     0.00   0.01   0.00
     4   1    -0.01   0.01   0.02    -0.28   0.16   0.33    -0.05   0.01   0.05
     5   1    -0.01   0.00   0.00    -0.37   0.16   0.40    -0.02   0.00   0.02
     6   6     0.00   0.01   0.00    -0.04   0.00  -0.02     0.00   0.00   0.01
     7   1    -0.01  -0.01   0.00     0.15   0.31   0.15    -0.02  -0.02   0.00
     8   1    -0.02  -0.05  -0.03    -0.08  -0.07   0.01    -0.01  -0.02  -0.01
     9   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.02  -0.01
    10   1    -0.01  -0.01  -0.01    -0.11  -0.03   0.06    -0.09  -0.06  -0.05
    11   1     0.04   0.02   0.01     0.03   0.01   0.00    -0.01   0.02   0.03
    12   1     0.03   0.01  -0.01     0.03   0.04   0.03    -0.09  -0.02  -0.02
    13   6     0.00   0.00   0.01     0.02  -0.03  -0.08    -0.01   0.01   0.02
    14   1     0.02  -0.06  -0.06     0.35   0.30   0.13     0.06  -0.08  -0.08
    15   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    16   8     0.00   0.00  -0.01    -0.02   0.02   0.04     0.01  -0.01  -0.01
    17   1    -0.01   0.02   0.03     0.04  -0.08  -0.13    -0.01   0.02   0.03
    18   6     0.03  -0.01   0.02     0.00   0.00   0.00     0.02  -0.05   0.00
    19   6    -0.05   0.02  -0.04     0.00   0.00   0.00     0.13   0.06   0.01
    20   6     0.00  -0.05  -0.03     0.00   0.00   0.00    -0.04   0.07  -0.01
    21   1    -0.11   0.09  -0.02     0.00   0.00   0.00    -0.46  -0.21  -0.05
    22   1     0.19   0.13   0.00     0.00   0.00   0.00    -0.42  -0.21  -0.05
    23   6     0.07  -0.06   0.01     0.00   0.00   0.00     0.03  -0.05   0.01
    24   1    -0.12   0.52   0.13     0.00   0.01   0.00    -0.04  -0.35   0.01
    25   1     0.06  -0.09  -0.03     0.00   0.00   0.00     0.05  -0.29  -0.08
    26   6    -0.04  -0.02   0.04     0.00   0.00   0.00    -0.02  -0.01   0.01
    27   7    -0.02   0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    28   1     0.24  -0.21  -0.02     0.00  -0.01   0.00    -0.08   0.07   0.02
    29   1    -0.17   0.19   0.03    -0.01   0.02   0.00    -0.28   0.24   0.00
    30   1    -0.23   0.52   0.00     0.00   0.01   0.00    -0.08   0.23   0.00
    31   1    -0.15  -0.09  -0.06    -0.01   0.02   0.00     0.01   0.02   0.01
    32   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.02   0.03  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
    34   1    -0.10  -0.16   0.03     0.00   0.00   0.00    -0.02  -0.03   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1403.8572              1414.0412              1416.3250
 Red. masses --      1.5209                 1.4660                 1.2528
 Frc consts  --      1.7660                 1.7271                 1.4807
 IR Inten    --    145.2474                82.2716                20.5828
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03   0.05    -0.05  -0.01   0.04     0.00   0.00   0.00
     2   6    -0.07   0.00  -0.05     0.02  -0.02   0.01     0.00   0.00   0.00
     3   6     0.01  -0.01   0.00     0.07   0.08   0.05     0.00   0.00   0.00
     4   1     0.20  -0.05  -0.19     0.07  -0.02  -0.07     0.00   0.00   0.00
     5   1     0.13  -0.04  -0.12     0.17  -0.12  -0.22     0.01   0.00  -0.01
     6   6    -0.03   0.02  -0.03    -0.08  -0.02   0.01     0.00   0.00   0.00
     7   1     0.06   0.06  -0.04    -0.04  -0.16  -0.15     0.00  -0.01  -0.01
     8   1     0.01  -0.01   0.00    -0.26  -0.52  -0.26    -0.01  -0.02  -0.01
     9   7     0.02  -0.07   0.04     0.00   0.04  -0.02     0.00   0.00   0.00
    10   1     0.43   0.27   0.20    -0.09  -0.07  -0.09     0.00   0.00   0.00
    11   1    -0.02  -0.11  -0.13     0.07   0.06   0.07    -0.01   0.00   0.00
    12   1     0.38   0.11   0.08    -0.15  -0.08  -0.06    -0.01   0.00   0.00
    13   6     0.03  -0.05  -0.11     0.03  -0.04  -0.08     0.00   0.00   0.00
    14   1    -0.19   0.33   0.30     0.55   0.12  -0.05     0.02   0.00   0.00
    15   8     0.00   0.01   0.01     0.01   0.01   0.01     0.00   0.00   0.00
    16   8    -0.03   0.03   0.06    -0.02   0.02   0.04     0.00   0.00   0.00
    17   1     0.04  -0.09  -0.14     0.01  -0.03  -0.06     0.00   0.00   0.00
    18   6     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.02  -0.01   0.02
    19   6     0.03   0.01   0.00     0.00   0.00   0.00     0.05   0.05   0.04
    20   6    -0.01   0.02   0.00     0.00   0.00   0.00     0.01  -0.10  -0.03
    21   1    -0.11  -0.03  -0.01     0.01   0.00   0.00    -0.38  -0.24  -0.04
    22   1    -0.09  -0.04  -0.02     0.01   0.00   0.00    -0.02   0.06  -0.02
    23   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.04   0.02  -0.01
    24   1    -0.01  -0.06   0.01     0.00   0.00   0.00    -0.02   0.10   0.00
    25   1     0.01  -0.09  -0.02     0.00  -0.01   0.00    -0.08   0.71   0.16
    26   6    -0.01  -0.01   0.01     0.01   0.01   0.00    -0.02  -0.02   0.01
    27   7    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
    28   1     0.04  -0.03  -0.01    -0.01   0.00   0.00     0.01   0.07   0.03
    29   1    -0.10   0.12   0.03     0.01  -0.02  -0.01    -0.07   0.02  -0.02
    30   1     0.01   0.10  -0.01    -0.06  -0.04   0.01     0.42   0.08  -0.09
    31   1    -0.04   0.09   0.01     0.00  -0.03   0.00     0.04  -0.07  -0.02
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    33   8     0.01   0.01   0.00    -0.01  -0.01   0.00     0.01   0.02   0.00
    34   1    -0.02  -0.03   0.01     0.01   0.02  -0.01    -0.07  -0.10   0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1421.9024              1429.3949              1454.0283
 Red. masses --      1.6341                 1.4126                 1.3334
 Frc consts  --      1.9465                 1.7005                 1.6610
 IR Inten    --    355.4795                74.0868                 7.8597
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.02   0.02     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.12  -0.05  -0.01     0.01   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.03  -0.01     0.00   0.00   0.00
     4   1     0.01   0.00  -0.01     0.12   0.00  -0.07    -0.01   0.00   0.01
     5   1     0.00   0.00   0.00    -0.02   0.03   0.05     0.00   0.00   0.00
     6   6    -0.01  -0.01   0.00    -0.05  -0.02   0.01     0.01   0.01   0.00
     7   1     0.00   0.00   0.00     0.08   0.13   0.06     0.00   0.00   0.00
     8   1    -0.01  -0.02  -0.01     0.02   0.08   0.06     0.00   0.00   0.00
     9   7     0.00   0.00  -0.01     0.04   0.01  -0.05    -0.01   0.00   0.01
    10   1     0.03   0.02   0.01     0.42   0.27   0.09    -0.07  -0.05  -0.01
    11   1     0.06   0.03   0.02     0.62   0.27   0.17    -0.05   0.00   0.00
    12   1    -0.03   0.00   0.01    -0.21   0.02   0.05     0.06  -0.03  -0.04
    13   6     0.00   0.00   0.00    -0.02   0.04   0.06     0.01  -0.01  -0.01
    14   1     0.07   0.01  -0.01     0.28  -0.02  -0.08    -0.05  -0.01   0.00
    15   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.02  -0.02  -0.03     0.00   0.00   0.01
    17   1     0.00   0.00   0.00    -0.01   0.03   0.05     0.00  -0.01  -0.01
    18   6    -0.01   0.01   0.02    -0.02   0.00   0.01    -0.11   0.07   0.03
    19   6    -0.03  -0.04  -0.01     0.01   0.00   0.00     0.05  -0.01  -0.02
    20   6     0.01   0.06   0.03     0.00   0.00   0.00    -0.01   0.04   0.00
    21   1     0.27   0.11   0.03    -0.06  -0.04  -0.01    -0.23  -0.12  -0.04
    22   1     0.05  -0.03   0.04     0.00  -0.01   0.01     0.07  -0.08   0.06
    23   6    -0.06  -0.03   0.01     0.00   0.00   0.00    -0.03  -0.02  -0.01
    24   1     0.04  -0.16  -0.01     0.00  -0.03  -0.01     0.03  -0.19  -0.04
    25   1    -0.04  -0.25  -0.05     0.01   0.01   0.00     0.02  -0.07  -0.02
    26   6    -0.10  -0.12   0.03     0.01   0.01   0.00     0.00   0.01   0.00
    27   7     0.01   0.02  -0.05     0.01   0.01   0.01     0.04   0.03   0.02
    28   1    -0.16   0.23   0.06     0.06  -0.05  -0.01     0.54  -0.49  -0.10
    29   1     0.16  -0.19  -0.05     0.03  -0.05  -0.01     0.26  -0.36  -0.08
    30   1     0.55   0.41  -0.12    -0.05  -0.04   0.01     0.05   0.04  -0.03
    31   1     0.08  -0.17  -0.05    -0.01  -0.07  -0.01    -0.12  -0.21  -0.09
    32   8     0.02   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33   8     0.07   0.08  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    34   1    -0.15  -0.24   0.07     0.02   0.03  -0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1474.4328              1491.9451              1523.2472
 Red. masses --      1.9639                 1.6494                 1.3229
 Frc consts  --      2.5154                 2.1631                 1.8085
 IR Inten    --    297.9609                91.9405                13.1199
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
     2   6     0.01   0.06  -0.02     0.00  -0.01   0.01     0.01   0.03  -0.02
     3   6     0.02   0.04   0.04     0.00   0.00   0.00     0.01  -0.01  -0.03
     4   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.05   0.06  -0.04
     5   1    -0.02   0.01   0.03     0.00   0.00   0.00     0.05   0.00   0.04
     6   6    -0.04  -0.12  -0.10     0.00   0.01   0.01     0.00   0.03   0.10
     7   1    -0.04  -0.09  -0.09     0.00   0.00   0.01    -0.04  -0.07   0.17
     8   1    -0.08  -0.18  -0.07     0.00   0.01   0.00    -0.10   0.15   0.07
     9   7     0.01  -0.05  -0.01     0.00   0.01   0.00     0.01  -0.04  -0.06
    10   1     0.01   0.03   0.14    -0.01  -0.01  -0.03     0.02   0.03   0.04
    11   1    -0.30  -0.18  -0.17     0.06   0.04   0.04    -0.13  -0.11  -0.11
    12   1    -0.02   0.45   0.43    -0.07  -0.09  -0.06    -0.22   0.54   0.52
    13   6    -0.07   0.12   0.13     0.00  -0.01  -0.01     0.03  -0.05  -0.05
    14   1     0.18   0.37   0.29     0.01  -0.04  -0.03     0.17  -0.35  -0.28
    15   8     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    16   8     0.04  -0.04  -0.06     0.00   0.00   0.00    -0.02   0.02   0.02
    17   1    -0.02   0.08   0.11     0.00   0.00  -0.01     0.01  -0.03  -0.04
    18   6    -0.01   0.01   0.00    -0.02   0.03  -0.04     0.00   0.01   0.00
    19   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.00   0.00   0.00
    21   1    -0.02   0.00   0.00    -0.05   0.03   0.01     0.00   0.00   0.00
    22   1     0.01  -0.01   0.00    -0.02  -0.01  -0.03     0.00   0.00   0.00
    23   6     0.00   0.01   0.00     0.02   0.09   0.02     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00     0.00   0.03  -0.03     0.00  -0.01   0.00
    25   1     0.01  -0.01   0.00     0.04   0.01   0.02     0.00   0.00   0.00
    26   6    -0.01  -0.01   0.00    -0.09  -0.15   0.01     0.00   0.00   0.00
    27   7     0.00  -0.01   0.00    -0.03  -0.06   0.00     0.00   0.00   0.00
    28   1     0.07  -0.10  -0.02     0.24  -0.32  -0.10     0.00  -0.05   0.00
    29   1     0.03  -0.02   0.00     0.02   0.06   0.07     0.01  -0.02  -0.02
    30   1     0.00  -0.01   0.01    -0.10  -0.25   0.07     0.00   0.00   0.00
    31   1     0.03   0.09   0.03     0.39   0.63   0.30     0.00   0.03   0.01
    32   8     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.06   0.06   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.01  -0.07   0.02     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1534.0546              1546.8645              1549.5863
 Red. masses --      1.7045                 1.0964                 1.0900
 Frc consts  --      2.3633                 1.5457                 1.5421
 IR Inten    --    182.1242                14.3388                 3.4211
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.05  -0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.02
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.18   0.57  -0.09
     5   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.45   0.07   0.41
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.02
     7   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.06  -0.12   0.26
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.29   0.09   0.05
     9   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    10   1    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.03  -0.18
    11   1     0.03   0.02   0.02     0.00   0.00   0.00     0.09  -0.12  -0.07
    12   1    -0.06  -0.05  -0.02     0.00   0.00   0.00     0.04  -0.09  -0.08
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    14   1     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.03   0.06   0.05
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.03  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    19   6    -0.01  -0.01   0.00     0.03  -0.07   0.02     0.00   0.00   0.00
    20   6     0.03   0.01  -0.02    -0.04   0.00   0.02     0.00   0.00   0.00
    21   1     0.02   0.04   0.01    -0.26   0.49   0.24     0.00   0.00   0.00
    22   1     0.05   0.05  -0.03    -0.11   0.32  -0.47     0.00   0.00   0.00
    23   6    -0.06  -0.10   0.07    -0.01  -0.01   0.00     0.00   0.00   0.00
    24   1    -0.07  -0.02   0.14     0.17   0.05  -0.32     0.00   0.00   0.00
    25   1    -0.10  -0.08  -0.07     0.37   0.01   0.09    -0.01   0.00   0.00
    26   6     0.09   0.14  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
    27   7    -0.03  -0.04  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
    28   1     0.12  -0.14  -0.05    -0.04  -0.02   0.01    -0.01   0.00   0.00
    29   1     0.04   0.03   0.06     0.01  -0.04  -0.05     0.00   0.00  -0.01
    30   1     0.37   0.44  -0.05     0.04   0.04  -0.01     0.00   0.00   0.00
    31   1     0.44   0.49   0.26     0.02  -0.02   0.00     0.00   0.00   0.00
    32   8     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.05  -0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1556.8579              1566.3602              1575.0676
 Red. masses --      1.1042                 1.0898                 1.1033
 Frc consts  --      1.5768                 1.5753                 1.6127
 IR Inten    --     14.4851                12.8063                 2.0760
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.03  -0.03  -0.01
     2   6     0.00   0.00   0.00    -0.01   0.02   0.04     0.02  -0.02  -0.05
     3   6     0.00   0.00   0.00    -0.05   0.00   0.04    -0.04  -0.01   0.03
     4   1     0.00   0.01   0.00     0.04   0.13  -0.01     0.09   0.29  -0.05
     5   1     0.00   0.00   0.00     0.09   0.01   0.10     0.23   0.03   0.20
     6   6     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.01   0.02
     7   1    -0.01  -0.01   0.03     0.09   0.19  -0.45     0.06   0.13  -0.31
     8   1    -0.03   0.01   0.01     0.48  -0.16  -0.09     0.33  -0.11  -0.06
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    10   1    -0.01  -0.01   0.04    -0.01   0.11  -0.43    -0.01  -0.12   0.41
    11   1    -0.02   0.03   0.02     0.20  -0.35  -0.22    -0.21   0.32   0.19
    12   1    -0.01   0.00   0.00    -0.04   0.07   0.07    -0.04   0.03   0.03
    13   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    14   1     0.00   0.00   0.00     0.01  -0.05  -0.03     0.02  -0.05  -0.05
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.01
    18   6    -0.01  -0.01  -0.02     0.01   0.01   0.00    -0.02  -0.02  -0.02
    19   6    -0.02   0.04  -0.01     0.00   0.01   0.00     0.01  -0.01   0.00
    20   6    -0.06  -0.01   0.02    -0.01   0.00   0.00     0.01   0.00   0.00
    21   1     0.16  -0.26  -0.13     0.02  -0.04  -0.02    -0.04   0.07   0.03
    22   1     0.05  -0.18   0.26     0.01  -0.02   0.04    -0.02   0.04  -0.07
    23   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    24   1     0.23   0.13  -0.47     0.03   0.01  -0.06    -0.04  -0.02   0.08
    25   1     0.55   0.00   0.12     0.07   0.00   0.02    -0.10  -0.01  -0.02
    26   6     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.18   0.20  -0.02    -0.06  -0.07   0.00     0.19   0.20  -0.02
    29   1     0.07   0.06   0.27    -0.02  -0.01  -0.08     0.07   0.04   0.26
    30   1     0.03   0.08  -0.01     0.01   0.01   0.00    -0.01  -0.02   0.00
    31   1     0.04   0.04   0.02     0.01   0.02   0.01    -0.01  -0.02  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1577.8246              1815.8124              1850.1159
 Red. masses --      1.0942                 8.7316                 9.7252
 Frc consts  --      1.6050                16.9624                19.6131
 IR Inten    --      4.2576               800.9649               516.0192
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.01   0.03     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.03  -0.11   0.02     0.00   0.00   0.00     0.00   0.01   0.00
     5   1    -0.09  -0.01  -0.07     0.00   0.00   0.00     0.00   0.01   0.01
     6   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.05  -0.05
     7   1    -0.02  -0.04   0.08     0.00   0.00   0.00     0.00   0.00  -0.02
     8   1    -0.08   0.03   0.02     0.00   0.00   0.00     0.02   0.00  -0.01
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    10   1    -0.01   0.07  -0.28     0.00   0.00   0.00     0.02   0.02   0.02
    11   1     0.13  -0.22  -0.13     0.00   0.00   0.00     0.00  -0.01  -0.01
    12   1    -0.01   0.02   0.02     0.02   0.00   0.00     0.04   0.03   0.02
    13   6     0.00   0.00   0.00     0.05   0.01   0.01     0.69   0.17   0.10
    14   1     0.00   0.01   0.01     0.00   0.01   0.00     0.02   0.04   0.03
    15   8     0.00   0.00   0.00    -0.03  -0.01   0.00    -0.42  -0.10  -0.05
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.02
    17   1     0.00   0.00   0.00    -0.01   0.02   0.03    -0.18   0.26   0.41
    18   6    -0.05  -0.04  -0.03    -0.01   0.00   0.00     0.00   0.00   0.00
    19   6     0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02   0.00  -0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    21   1    -0.07   0.12   0.06    -0.01  -0.01  -0.01     0.00   0.00   0.00
    22   1    -0.03   0.07  -0.12    -0.02  -0.02   0.01     0.00   0.00   0.00
    23   6     0.01   0.01   0.00    -0.02   0.05  -0.04     0.00   0.00   0.00
    24   1    -0.07  -0.04   0.14     0.01  -0.01  -0.02     0.00   0.00   0.00
    25   1    -0.17  -0.01  -0.04     0.02   0.00   0.01     0.00   0.00   0.00
    26   6     0.00  -0.01   0.00     0.54  -0.25   0.35    -0.04   0.02  -0.03
    27   7     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    28   1     0.40   0.42  -0.04     0.00  -0.01   0.00     0.00  -0.01   0.00
    29   1     0.16   0.07   0.55     0.00  -0.02  -0.02     0.00   0.00   0.00
    30   1    -0.02  -0.03   0.00     0.02   0.14  -0.04     0.00  -0.01   0.00
    31   1    -0.03  -0.06  -0.03    -0.07  -0.05  -0.03    -0.02   0.03   0.00
    32   8     0.00   0.00   0.00    -0.31   0.15  -0.20     0.02  -0.01   0.01
    33   8     0.00   0.00   0.00    -0.04   0.03  -0.04     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.34  -0.45   0.08     0.02   0.03   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3157.2519              3161.4319              3164.8306
 Red. masses --      1.0764                 1.0690                 1.0698
 Frc consts  --      6.3221                 6.2948                 6.3133
 IR Inten    --     28.2436                15.1406                 4.8380
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02  -0.01   0.04     0.00   0.00   0.00     0.03   0.01  -0.04
     4   1    -0.02   0.01  -0.03     0.00   0.00   0.00     0.07  -0.02   0.07
     5   1    -0.01  -0.09   0.03     0.00   0.00   0.00     0.01   0.15  -0.05
     6   6    -0.01   0.04  -0.05     0.00   0.00   0.00    -0.01   0.03  -0.04
     7   1     0.22  -0.12   0.02     0.00   0.00   0.00    -0.38   0.21  -0.03
     8   1    -0.04   0.29  -0.51     0.00   0.00   0.00     0.04  -0.30   0.53
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.16  -0.49   0.55     0.00   0.00  -0.01     0.14  -0.41   0.46
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    19   6     0.00   0.00   0.00    -0.01   0.04  -0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.01   0.04     0.00   0.00   0.00
    21   1     0.00   0.00   0.01     0.05  -0.26   0.70     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.12  -0.20  -0.21     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.14   0.01   0.09     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.09   0.13  -0.52     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.01   0.00  -0.05     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.03   0.03  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.01   0.01   0.08     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3165.3097              3181.0118              3182.3368
 Red. masses --      1.0642                 1.0617                 1.0669
 Frc consts  --      6.2823                 6.3297                 6.3660
 IR Inten    --     31.1605                37.0596                20.8137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04  -0.04  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.47  -0.12   0.50    -0.02   0.01  -0.03
     5   1     0.00   0.00   0.00     0.05   0.62  -0.22     0.00  -0.03   0.01
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.06  -0.03   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.09  -0.16     0.00   0.00   0.01
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.07  -0.11  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.07  -0.10     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.03  -0.04     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.03  -0.02  -0.05
    19   6    -0.01   0.03  -0.02     0.00   0.00   0.00     0.00   0.01   0.01
    20   6     0.04   0.01  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    21   1     0.03  -0.17   0.45     0.00   0.00   0.00     0.00   0.00   0.01
    22   1     0.13  -0.21  -0.21     0.00   0.00   0.00     0.05  -0.09  -0.09
    23   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00  -0.03
    24   1    -0.30  -0.01  -0.19     0.00   0.00   0.00    -0.07   0.00  -0.04
    25   1    -0.11  -0.17   0.68     0.00   0.00   0.01    -0.02  -0.02   0.09
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01   0.01  -0.09     0.00   0.00   0.04     0.09  -0.08   0.76
    29   1    -0.01  -0.01   0.01     0.01   0.01  -0.01     0.29   0.29  -0.17
    30   1    -0.03  -0.01  -0.15     0.00   0.00   0.02     0.06   0.04   0.41
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3183.2657              3199.5987              3216.4856
 Red. masses --      1.0816                 1.0612                 1.1060
 Frc consts  --      6.4574                 6.4008                 6.7420
 IR Inten    --      1.9514                23.1995                 5.3010
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.02  -0.04   0.03
     2   6     0.00   0.00   0.00     0.03  -0.01  -0.06    -0.01   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.04  -0.03
     4   1     0.00   0.00   0.00     0.05  -0.01   0.05    -0.26   0.06  -0.27
     5   1     0.00   0.00   0.00     0.01   0.16  -0.06     0.04   0.40  -0.13
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     7   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.63  -0.34   0.04
     8   1     0.00   0.00   0.00     0.00   0.03  -0.05     0.01  -0.18   0.32
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.01   0.00    -0.34   0.54   0.10     0.06  -0.10  -0.02
    11   1     0.00   0.00   0.00     0.03  -0.41   0.61     0.00  -0.03   0.04
    12   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.06   0.06
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.02   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.02   0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.01  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.12  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.02  -0.02   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.04   0.04  -0.37     0.00   0.00   0.01     0.00   0.00   0.00
    29   1    -0.14  -0.14   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.14   0.08   0.86     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3227.2551              3231.2977              3238.0665
 Red. masses --      1.1015                 1.1076                 1.1035
 Frc consts  --      6.7595                 6.8140                 6.8173
 IR Inten    --     16.4713                21.3439                15.8741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.05   0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.04  -0.03   0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.39   0.08  -0.40     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05   0.49  -0.16     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.43   0.23  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.16  -0.29     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.12  -0.19  -0.04     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00  -0.06   0.09     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.04  -0.04     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    19   6     0.03  -0.04  -0.07     0.00   0.00   0.00     0.00   0.00  -0.02
    20   6     0.02   0.00   0.01     0.00   0.00   0.00    -0.06   0.00  -0.07
    21   1     0.03  -0.14   0.35     0.00   0.00   0.00     0.01  -0.06   0.14
    22   1    -0.34   0.57   0.54     0.00  -0.01   0.00    -0.06   0.11   0.10
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    24   1    -0.22  -0.01  -0.13     0.00   0.00   0.00     0.74   0.03   0.43
    25   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.08  -0.09   0.38
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.02     0.00   0.00   0.00    -0.01   0.01  -0.07
    29   1     0.14   0.14  -0.08     0.00   0.00   0.00     0.11   0.11  -0.06
    30   1    -0.01   0.00  -0.04     0.00   0.00   0.00     0.01   0.01   0.09
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3248.2417              3259.1015              3606.4287
 Red. masses --      1.1082                 1.1106                 1.0740
 Frc consts  --      6.8893                 6.9500                 8.2299
 IR Inten    --     21.0834                18.4126                16.6602
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.02   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.08   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.12   0.03  -0.13     0.00   0.00   0.00
     5   1     0.00  -0.01   0.00     0.02   0.19  -0.06     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.03   0.02   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.02  -0.04     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.04  -0.05
    10   1     0.01  -0.01   0.00    -0.38   0.58   0.12     0.00  -0.01   0.00
    11   1     0.00  -0.01   0.01    -0.02   0.35  -0.54     0.00  -0.01   0.02
    12   1     0.00   0.00   0.00     0.00  -0.02   0.01     0.25  -0.63   0.73
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.01  -0.01   0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.04  -0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.01   0.06  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.06  -0.10  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.10   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01   0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.06   0.04  -0.48     0.00   0.00  -0.01     0.00   0.00   0.00
    29   1     0.55   0.55  -0.29     0.01   0.01  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3654.2820              3926.6729              3941.8304
 Red. masses --      1.0760                 1.0674                 1.0672
 Frc consts  --      8.4655                 9.6966                 9.7703
 IR Inten    --     56.0771               265.1185               208.1631
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.95   0.27   0.17
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.03   0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.41  -0.15   0.90     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.05   0.02  -0.03     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.75  -0.40   0.53     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3527.402857654.318538287.22411
           X            0.99997  -0.00317   0.00690
           Y            0.00279   0.99858   0.05322
           Z           -0.00705  -0.05320   0.99856
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02455     0.01132     0.01045
 Rotational constants (GHZ):           0.51163     0.23578     0.21777
    1 imaginary frequencies ignored.
 Zero-point vibrational energy     811075.5 (Joules/Mol)
                                  193.85170 (Kcal/Mol)
 Warning -- explicit consideration of  27 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     59.49    67.90    85.62    98.94   116.23
          (Kelvin)            145.53   157.77   183.28   209.17   216.27
                              239.01   261.14   302.08   349.34   364.17
                              387.15   418.27   435.44   477.29   586.85
                              628.17   699.24   722.85   756.94   780.75
                              817.68   876.48   965.56   999.62  1031.36
                             1047.35  1114.06  1136.16  1199.35  1279.11
                             1312.06  1325.42  1364.11  1369.13  1392.65
                             1414.34  1418.52  1476.44  1493.25  1511.88
                             1551.14  1565.20  1592.71  1637.69  1649.67
                             1666.78  1697.45  1723.65  1808.60  1814.55
                             1831.03  1844.29  1855.72  1892.36  1903.76
                             1919.57  1937.32  1955.82  1988.44  2010.88
                             2019.83  2034.49  2037.77  2045.80  2056.58
                             2092.02  2121.38  2146.57  2191.61  2207.16
                             2225.59  2229.51  2239.97  2253.64  2266.17
                             2270.13  2612.55  2661.90  4542.58  4548.59
                             4553.48  4554.17  4576.76  4578.67  4580.00
                             4603.50  4627.80  4643.29  4649.11  4658.85
                             4673.49  4689.11  5188.84  5257.69  5649.60
                             5671.41
 
 Zero-point correction=                           0.308922 (Hartree/Particle)
 Thermal correction to Energy=                    0.326980
 Thermal correction to Enthalpy=                  0.327924
 Thermal correction to Gibbs Free Energy=         0.260742
 Sum of electronic and zero-point Energies=          -2902.010973
 Sum of electronic and thermal Energies=             -2901.992916
 Sum of electronic and thermal Enthalpies=           -2901.991971
 Sum of electronic and thermal Free Energies=        -2902.059154
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.183             65.894            141.397
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.770
 Vibrational            203.406             59.933             62.991
 Vibration     1          0.594              1.981              5.193
 Vibration     2          0.595              1.979              4.932
 Vibration     3          0.597              1.974              4.473
 Vibration     4          0.598              1.969              4.188
 Vibration     5          0.600              1.962              3.872
 Vibration     6          0.604              1.948              3.432
 Vibration     7          0.606              1.941              3.275
 Vibration     8          0.611              1.926              2.985
 Vibration     9          0.617              1.908              2.732
 Vibration    10          0.618              1.902              2.668
 Vibration    11          0.624              1.884              2.479
 Vibration    12          0.630              1.865              2.313
 Vibration    13          0.642              1.826              2.044
 Vibration    14          0.659              1.775              1.782
 Vibration    15          0.664              1.758              1.709
 Vibration    16          0.673              1.730              1.602
 Vibration    17          0.687              1.691              1.470
 Vibration    18          0.694              1.669              1.402
 Vibration    19          0.714              1.612              1.252
 Vibration    20          0.772              1.453              0.934
 Vibration    21          0.797              1.390              0.837
 Vibration    22          0.842              1.281              0.694
 Vibration    23          0.858              1.245              0.652
 Vibration    24          0.881              1.192              0.596
 Vibration    25          0.898              1.156              0.560
 Vibration    26          0.924              1.100              0.507
 Vibration    27          0.968              1.012              0.434
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.116767-119       -119.932681       -276.155204
 Total V=0       0.145023D+23         22.161436         51.028592
 Vib (Bot)       0.466919-135       -135.330759       -311.610587
 Vib (Bot)    1  0.500324D+01          0.699252          1.610087
 Vib (Bot)    2  0.438187D+01          0.641659          1.477474
 Vib (Bot)    3  0.347013D+01          0.540346          1.244193
 Vib (Bot)    4  0.299978D+01          0.477090          1.098541
 Vib (Bot)    5  0.254908D+01          0.406383          0.935731
 Vib (Bot)    6  0.202850D+01          0.307176          0.707298
 Vib (Bot)    7  0.186790D+01          0.271353          0.624814
 Vib (Bot)    8  0.160143D+01          0.204508          0.470896
 Vib (Bot)    9  0.139655D+01          0.145055          0.334002
 Vib (Bot)   10  0.134881D+01          0.129949          0.299220
 Vib (Bot)   11  0.121465D+01          0.084452          0.194457
 Vib (Bot)   12  0.110602D+01          0.043761          0.100764
 Vib (Bot)   13  0.946003D+00         -0.024107         -0.055509
 Vib (Bot)   14  0.806534D+00         -0.093377         -0.215009
 Vib (Bot)   15  0.769940D+00         -0.113543         -0.261443
 Vib (Bot)   16  0.718549D+00         -0.143544         -0.330521
 Vib (Bot)   17  0.657560D+00         -0.182065         -0.419220
 Vib (Bot)   18  0.627448D+00         -0.202423         -0.466095
 Vib (Bot)   19  0.562644D+00         -0.249766         -0.575108
 Vib (Bot)   20  0.434441D+00         -0.362070         -0.833696
 Vib (Bot)   21  0.397019D+00         -0.401188         -0.923770
 Vib (Bot)   22  0.342356D+00         -0.465521         -1.071903
 Vib (Bot)   23  0.326433D+00         -0.486206         -1.119530
 Vib (Bot)   24  0.305094D+00         -0.515566         -1.187135
 Vib (Bot)   25  0.291232D+00         -0.535761         -1.233636
 Vib (Bot)   26  0.271260D+00         -0.566614         -1.304678
 Vib (Bot)   27  0.242794D+00         -0.614763         -1.415544
 Vib (V=0)       0.579907D+07          6.763358         15.573208
 Vib (V=0)    1  0.552817D+01          0.742581          1.709856
 Vib (V=0)    2  0.491030D+01          0.691108          1.591335
 Vib (V=0)    3  0.400597D+01          0.602708          1.387786
 Vib (V=0)    4  0.354117D+01          0.549147          1.264457
 Vib (V=0)    5  0.309765D+01          0.491032          1.130644
 Vib (V=0)    6  0.258922D+01          0.413168          0.951356
 Vib (V=0)    7  0.243366D+01          0.386260          0.889397
 Vib (V=0)    8  0.217767D+01          0.337992          0.778255
 Vib (V=0)    9  0.198335D+01          0.297400          0.684789
 Vib (V=0)   10  0.193850D+01          0.287465          0.661914
 Vib (V=0)   11  0.181354D+01          0.258526          0.595279
 Vib (V=0)   12  0.171378D+01          0.233956          0.538703
 Vib (V=0)   13  0.157001D+01          0.195902          0.451082
 Vib (V=0)   14  0.144895D+01          0.161052          0.370836
 Vib (V=0)   15  0.141805D+01          0.151690          0.349280
 Vib (V=0)   16  0.137539D+01          0.138427          0.318739
 Vib (V=0)   17  0.132607D+01          0.122565          0.282217
 Vib (V=0)   18  0.130230D+01          0.114712          0.264134
 Vib (V=0)   19  0.125271D+01          0.097850          0.225307
 Vib (V=0)   20  0.116237D+01          0.065346          0.150464
 Vib (V=0)   21  0.113845D+01          0.056316          0.129672
 Vib (V=0)   22  0.110598D+01          0.043746          0.100729
 Vib (V=0)   23  0.109713D+01          0.040256          0.092693
 Vib (V=0)   24  0.108573D+01          0.035723          0.082255
 Vib (V=0)   25  0.107863D+01          0.032874          0.075694
 Vib (V=0)   26  0.106884D+01          0.028914          0.066576
 Vib (V=0)   27  0.105583D+01          0.023595          0.054329
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.535466D+07          6.728732         15.493477
 
 Proline_RR_Cis_Neu_CuCl.xyz Readded CPHF=(Grid=Fine) and CalcAll after complete 
 opt Direct freq calc on essentially optimized struct
                                                             IR Spectrum
 
     33        33 33333333333333                 11111111111111111111111111111111111111111                                           
     99        66 22222221111111                 885555555544444444333333322222111111000009999999887777666555544433222221111111      
     42        50 54332108886665                 51776554329752211098543219876598543087532886542183972197064208303096541865421086644 
     27        46 98817603215517                 06856707432449264482974350231780878788186638281294048751983626782319330260570119071 
 
     XX        XX XXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX                                          XX      X XX XX XX X  X    X XX  XXX    X                 XXX    X                  
     XX                                          XX      X  X  X  X                 X                      XX                        
     XX                                          XX      X  X  X  X                                        X                         
     XX                                          XX      X  X  X                                                                     
      X                                          XX         X  X                                                                     
      X                                          XX         X  X                                                                     
                                                 XX            X                                                                     
                                                 XX            X                                                                     
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                  X                                                                                  
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                                                  X                                                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000144   -0.000014280    0.000001762
      2        6           0.000001717   -0.000027078   -0.000046319
      3        6          -0.000004940   -0.000015651   -0.000001943
      4        1           0.000001571    0.000010221   -0.000008638
      5        1          -0.000001353    0.000011024   -0.000020897
      6        6           0.000020569   -0.000057081   -0.000012597
      7        1          -0.000040310    0.000002137    0.000013401
      8        1          -0.000031696   -0.000052670    0.000058085
      9        7          -0.000004257    0.000095539   -0.000081360
     10        1          -0.000000901    0.000020519    0.000014015
     11        1          -0.000000768    0.000001308    0.000001579
     12        1          -0.000032259   -0.000016248    0.000055733
     13        6          -0.000022673    0.000036147   -0.000066389
     14        1          -0.000017727   -0.000008951   -0.000007200
     15        8           0.000027170   -0.000009893    0.000036900
     16        8           0.000001003   -0.000007447    0.000069605
     17        1           0.000031314    0.000046161   -0.000018125
     18        6          -0.000012104   -0.000046439    0.000012095
     19        6           0.000007522   -0.000021894   -0.000011930
     20        6          -0.000071769    0.000068113   -0.000056856
     21        1           0.000006626    0.000015551   -0.000015874
     22        1          -0.000014489   -0.000001664   -0.000011745
     23        6           0.000085158   -0.000046936   -0.000165125
     24        1           0.000008958   -0.000009363    0.000008610
     25        1           0.000018081    0.000010364   -0.000012030
     26        6          -0.000047150   -0.000101291    0.000084379
     27        7          -0.000088122    0.000028000    0.000142408
     28        1           0.000024914    0.000007464   -0.000046424
     29        1           0.000012885   -0.000031379    0.000009582
     30        1           0.000068485   -0.000014812    0.000062742
     31        1          -0.000002858    0.000000400   -0.000012010
     32        8           0.000045918    0.000044334    0.000010295
     33        8           0.000081883    0.000038696    0.000019637
     34        1          -0.000065165    0.000060870    0.000047787
     35       29           0.000026545   -0.000055524   -0.000083487
     36       17          -0.000011638    0.000041750    0.000030336
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000165125 RMS     0.000043839
 Z-matrix is all fixed cartesians, so copy forces.
 Leave Link  716 at Thu Apr  7 04:57:29 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00007   0.00020   0.00047   0.00063   0.00113
     Eigenvalues ---    0.00165   0.00263   0.00313   0.00370   0.00423
     Eigenvalues ---    0.00556   0.00696   0.01039   0.01074   0.01263
     Eigenvalues ---    0.01883   0.02253   0.02401   0.02647   0.02766
     Eigenvalues ---    0.02956   0.03090   0.03398   0.03452   0.03867
     Eigenvalues ---    0.04036   0.04497   0.04582   0.04846   0.05028
     Eigenvalues ---    0.05193   0.05306   0.05762   0.05866   0.06128
     Eigenvalues ---    0.06334   0.06440   0.06542   0.06694   0.07101
     Eigenvalues ---    0.07542   0.07783   0.07911   0.08729   0.09080
     Eigenvalues ---    0.10404   0.11351   0.11510   0.12217   0.13441
     Eigenvalues ---    0.14487   0.15283   0.15635   0.16051   0.16784
     Eigenvalues ---    0.17676   0.17756   0.18123   0.18399   0.20222
     Eigenvalues ---    0.20985   0.21128   0.26259   0.27023   0.28425
     Eigenvalues ---    0.29181   0.31273   0.31698   0.33363   0.33570
     Eigenvalues ---    0.37218   0.38937   0.46658   0.47128   0.54496
     Eigenvalues ---    0.56584   0.57314   0.62995   0.66599   0.69544
     Eigenvalues ---    0.72798   0.75014   0.81241   0.83613   0.85114
     Eigenvalues ---    0.86103   0.86923   0.88021   0.89370   0.90994
     Eigenvalues ---    0.94399   0.94580   0.96566   0.98128   1.01404
     Eigenvalues ---    1.02469   1.10227   1.11292   1.24480   1.27780
     Eigenvalues ---    1.63025   1.70835
 Eigenvalue     1 is  -6.50D-05 should be greater than     0.000000 Eigenvector:
                          Z34       Z33       Z22       Z24       Z21
   1                    0.40291   0.33125  -0.23650  -0.22101  -0.19989
                          Y30       Z19       Z26       Z5        Y36
   1                   -0.18835  -0.17741   0.15918   0.15528  -0.15503
 Quadratic step=1.004D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.636D-04.
 Angle between NR and scaled steps=  10.60 degrees.
 Angle between quadratic step and forces=  79.18 degrees.
 Linear search not attempted -- first point.
 TrRot=  0.001758 -0.001019 -0.000964 -0.705112  0.001217  0.705289
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        6.81553   0.00000   0.00000  -0.00352  -0.00122   6.81431
    Y1        3.52445  -0.00001   0.00000  -0.00371  -0.00451   3.51993
    Z1        1.24264   0.00000   0.00000   0.01945   0.01495   1.25759
    X2        4.13748   0.00000   0.00000  -0.00197   0.00137   4.13885
    Y2        3.00353  -0.00003   0.00000  -0.01629  -0.01838   2.98516
    Z2        2.27047  -0.00005   0.00000   0.01648   0.01403   2.28450
    X3        7.17317   0.00000   0.00000   0.00138   0.00193   7.17511
    Y3        1.66544  -0.00002   0.00000   0.00915   0.01018   1.67562
    Z3       -0.98171   0.00000   0.00000   0.00951   0.00322  -0.97849
    X4        8.21531   0.00000   0.00000  -0.00257   0.00114   8.21646
    Y4        3.21801   0.00001   0.00000  -0.00706  -0.00876   3.20925
    Z4        2.70670  -0.00001   0.00000   0.01780   0.01176   2.71846
    X5        7.00095   0.00000   0.00000  -0.00914  -0.00777   6.99318
    Y5        5.46066   0.00001   0.00000   0.00012  -0.00016   5.46050
    Z5        0.60005  -0.00002   0.00000   0.02921   0.02607   0.62612
    X6        4.93660   0.00002   0.00000   0.00249   0.00365   4.94025
    Y6       -0.13328  -0.00006   0.00000   0.00546   0.00585  -0.12743
    Z6       -0.66275  -0.00001   0.00000  -0.00551  -0.01115  -0.67391
    X7        8.97344  -0.00004   0.00000   0.00157   0.00238   8.97581
    Y7        0.68984   0.00000   0.00000   0.00960   0.01088   0.70071
    Z7       -0.89613   0.00001   0.00000   0.00709  -0.00165  -0.89777
    X8        7.05635  -0.00003   0.00000   0.00398   0.00269   7.05904
    Y8        2.64938  -0.00005   0.00000   0.01948   0.02190   2.67128
    Z8       -2.78017   0.00006   0.00000   0.01522   0.00982  -2.77036
    X9        2.87003   0.00000   0.00000   0.00030   0.00208   2.87211
    Y9        1.47377   0.00010   0.00000  -0.00393  -0.00467   1.46910
    Z9        0.29304  -0.00008   0.00000   0.00565   0.00318   0.29623
   X10        3.04861   0.00000   0.00000  -0.00494  -0.00154   3.04707
   Y10        4.69700   0.00002   0.00000  -0.02092  -0.02350   4.67350
   Z10        2.63038   0.00001   0.00000   0.02958   0.02948   2.65986
   X11        4.18865   0.00000   0.00000   0.00080   0.00593   4.19458
   Y11        1.87773   0.00000   0.00000  -0.02895  -0.03237   1.84535
   Z11        3.97848   0.00000   0.00000   0.00804   0.00465   3.98312
   X12        2.42597  -0.00003   0.00000  -0.00225  -0.00200   2.42397
   Y12        2.68346  -0.00002   0.00000   0.00532   0.00561   2.68907
   Z12       -1.12319   0.00006   0.00000   0.01467   0.01358  -1.10961
   X13        3.97433  -0.00002   0.00000   0.00543   0.00481   3.97914
   Y13       -1.67627   0.00004   0.00000   0.02154   0.02350  -1.65278
   Z13       -2.85428  -0.00007   0.00000  -0.01776  -0.02372  -2.87799
   X14        5.35908  -0.00002   0.00000   0.00221   0.00498   5.36406
   Y14       -1.49621  -0.00001   0.00000  -0.00576  -0.00646  -1.50267
   Z14        0.82114  -0.00001   0.00000  -0.01585  -0.02297   0.79818
   X15        1.74549   0.00003   0.00000   0.00674   0.00602   1.75150
   Y15       -2.14043  -0.00001   0.00000   0.01628   0.01801  -2.12242
   Z15       -3.06274   0.00004   0.00000  -0.01968  -0.02394  -3.08668
   X16        5.60122   0.00000   0.00000   0.00760   0.00562   5.60684
   Y16       -2.60466  -0.00001   0.00000   0.04081   0.04435  -2.56031
   Z16       -4.48706   0.00007   0.00000  -0.02653  -0.03471  -4.52178
   X17        7.31257   0.00003   0.00000   0.00586   0.00410   7.31668
   Y17       -2.10437   0.00005   0.00000   0.04508   0.04866  -2.05570
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         Item               Value     Threshold  Converged?
 Maximum Force            0.000165     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.139066     0.001800     NO 
 RMS     Displacement     0.028632     0.001200     NO 
 Predicted change in Energy=-2.358843D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr  7 04:57:31 2022, MaxMem=  1073741824 cpu:         4.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS
 SPOKE IT WAS CONSIDERED A MIRACLE.
 Job cpu time:       0 days 17 hours 11 minutes  3.2 seconds.
 File lengths (MBytes):  RWF=   1865 Int=      0 D2E=      0 Chk=     28 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr  7 04:57:32 2022.
